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@article{DBLP:journals/jcisd/Abdel-AtyG22,
author = {Hisham Abdel{-}Aty and
Ian R. Gould},
title = {Large-Scale Distributed Training of Transformers for Chemical Fingerprinting},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4852--4862},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00715},
doi = {10.1021/ACS.JCIM.2C00715},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Abdel-AtyG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AbdelgawwadMTF22,
author = {Abdelazim M. A. Abdelgawwad and
Antonio Monari and
I{\~{n}}aki Tu{\~{n}}{\'{o}}n and
Antonio Franc{\'{e}}s{-}Monerris},
title = {Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced
{DNA} Interstrand Cross-Linking by a Nitroimidazole Derivative},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3239--3252},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00460},
doi = {10.1021/ACS.JCIM.2C00460},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AbdelgawwadMTF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AbramovSZ22,
author = {Yuriy A. Abramov and
Guangxu Sun and
Qun Zeng},
title = {Emerging Landscape of Computational Modeling in Pharmaceutical Development},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1160--1171},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01580},
doi = {10.1021/ACS.JCIM.1C01580},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AbramovSZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AggarwalGCJP22,
author = {Rishal Aggarwal and
Akash Gupta and
Vineeth R. Chelur and
C. V. Jawahar and
U. Deva Priyakumar},
title = {DeepPocket: Ligand Binding Site Detection and Segmentation using 3D
Convolutional Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5069--5079},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00799},
doi = {10.1021/ACS.JCIM.1C00799},
timestamp = {Sun, 12 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AggarwalGCJP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AhmadSGPSSS22,
author = {Nabeel Ahmad and
Anamika Singh and
Akshita Gupta and
Pradeep Pant and
Tej P. Singh and
Sujata Sharma and
Pradeep Sharma},
title = {Discovery of the Lead Molecules Targeting the First Step of the Histidine
Biosynthesis Pathway of \emph{Acinetobacter baumannii}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1744--1759},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01421},
doi = {10.1021/ACS.JCIM.1C01421},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AhmadSGPSSS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AkherFRK22,
author = {Farideh Badichi Akher and
Abdolkarim Farrokhzadeh and
Neil Ravenscroft and
Michelle M. Kuttel},
title = {Deciphering the Mechanism of Binding Selectivity of Chlorofluoroacetamide-Based
Covalent Inhibitors toward {L858R/T790M} Resistance Mutation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {997--1013},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01399},
doi = {10.1021/ACS.JCIM.1C01399},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AkherFRK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AkhmetshinLMZZM22,
author = {Tagir Akhmetshin and
Arkadii I. Lin and
Daniyar Mazitov and
Yuliana Zabolotna and
Evgenii Ziaikin and
Timur I. Madzhidov and
Alexandre Varnek},
title = {HyFactor: {A} Novel Open-Source, Graph-Based Architecture for Chemical
Structure Generation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3524--3534},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00744},
doi = {10.1021/ACS.JCIM.2C00744},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AkhmetshinLMZZM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AkkusTYK22,
author = {Ebru Akkus and
Omer Tayfuroglu and
Muslum Yildiz and
Abdulkadir Kocak},
title = {Accurate Binding Free Energy Method from End-State {MD} Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4095--4106},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00601},
doi = {10.1021/ACS.JCIM.2C00601},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AkkusTYK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AldeghiGFMPJC22,
author = {Matteo Aldeghi and
David E. Graff and
Nathan C. Frey and
Joseph A. Morrone and
Edward O. Pyzer{-}Knapp and
Kirk E. Jordan and
Connor W. Coley},
title = {Roughness of Molecular Property Landscapes and Its Impact on Modellability},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4660--4671},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00903},
doi = {10.1021/ACS.JCIM.2C00903},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AldeghiGFMPJC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AlsauiAAA22,
author = {Abdulmohsen A. Alsaui and
Yousef A. Alghofaili and
Mohammed Alghadeer and
Fahhad H. Alharbi},
title = {Resampling Techniques for Materials Informatics: Limitations in Crystal
Point Groups Classification},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3514--3523},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00666},
doi = {10.1021/ACS.JCIM.2C00666},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AlsauiAAA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AmarasingheMTES22,
author = {Kosala Amarasinghe and
Leonardo De Maria and
Christian Tyrchan and
Leif A. Eriksson and
Jens Sadowski and
Dusan Petrovic},
title = {Virtual Screening Expands the Non-Natural Amino Acid Palette for Peptide
Optimization},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {2999--3007},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00193},
doi = {10.1021/ACS.JCIM.2C00193},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AmarasingheMTES22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AndersenFFFKLMN22,
author = {Jakob L. Andersen and
Rolf Fagerberg and
Christoph Flamm and
Walter Fontana and
Juraj Kolc{\'{a}}k and
Christophe V. F. P. Laurent and
Daniel Merkle and
Nikolai N{\o}jgaard},
title = {Representing Catalytic Mechanisms with Rule Composition},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5513--5524},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00426},
doi = {10.1021/ACS.JCIM.2C00426},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AndersenFFFKLMN22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AndersonABBGHHM22,
author = {Kelly Anderson and
Sarah Arradondo and
K. Aurelia Ball and
Chrystal D. Bruce and
Maria A. Gomez and
Kedan He and
Heidi Hendrickson and
Lindsey Madison and
Ashley Ringer McDonald and
Maria C. Nagan and
Caitlin E. Scott and
Patricia Soto and
Aim{\'{e}}e Tomlinson and
Mychel Varner and
Carol A. Parish},
title = {The Impacts of the Molecular Education and Research Consortium in
Undergraduate Computational Chemistry on the Careers of Women in Computational
Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6316--6322},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00566},
doi = {10.1021/ACS.JCIM.2C00566},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AndersonABBGHHM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AndradeASVSSS22,
author = {Luca Andrade and
Aline Albuquerque and
Andrielly Santos{-}Costa and
Disraeli Vasconcelos and
Wilson Savino and
Geraldo Rodrigues Sartori and
Jo{\~{a}}o Herminio Martins Da Silva},
title = {Investigation of Unprecedented Sites and Proposition of New Ligands
for Programmed Cell Death Protein {I} through Molecular Dynamics with
Probes and Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1236--1248},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01122},
doi = {10.1021/ACS.JCIM.1C01122},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AndradeASVSSS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AngamarcaMT22,
author = {Jorge L. Castro Angamarca and
Ra{\'{u}}l Manzanilla Morillo and
Thibault Terencio},
title = {Delta Chem: {A} New Geometric Approach of Porosity for Symmetric Porous
Materials},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {841--853},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00727},
doi = {10.1021/ACS.JCIM.1C00727},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AngamarcaMT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AnicetoBGM22,
author = {Nat{\'{a}}lia Aniceto and
Vasco D. B. Bonif{\'{a}}cio and
Rita C. Guedes and
Nuno Martinho},
title = {Exploring the Chemical Space of Urease Inhibitors to Extract Meaningful
Trends and Drivers of Activity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3535--3550},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00150},
doi = {10.1021/ACS.JCIM.2C00150},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AnicetoBGM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AntoniukLKH22,
author = {Evan R. Antoniuk and
Peggy Li and
Bhavya Kailkhura and
Anna M. Hiszpanski},
title = {Representing Polymers as Periodic Graphs with Learned Descriptors
for Accurate Polymer Property Predictions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5435--5445},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00875},
doi = {10.1021/ACS.JCIM.2C00875},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AntoniukLKH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AtanceDEOM22,
author = {Sara Romeo Atance and
Juan Viguera Diez and
Ola Engkvist and
Simon Olsson and
Roc{\'{\i}}o Mercado},
title = {\emph{De Novo} Drug Design Using Reinforcement Learning with Graph-Based
Deep Generative Models},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4863--4872},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00838},
doi = {10.1021/ACS.JCIM.2C00838},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AtanceDEOM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AzimiKWPG22,
author = {Solmaz Azimi and
Sheenam Khuttan and
Joe Z. Wu and
Rajat Kumar Pal and
Emilio Gallicchio},
title = {Relative Binding Free Energy Calculations for Ligands with Diverse
Scaffolds with the Alchemical Transfer Method},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {309--323},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01129},
doi = {10.1021/ACS.JCIM.1C01129},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AzimiKWPG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BabicJMMK22,
author = {Marko Babic and
Patrizia Jankovic and
Silvia Marchesan and
Goran Mausa and
Daniela Kalafatovic},
title = {Esterase Sequence Composition Patterns for the Identification of Catalytic
Triad Microenvironment Motifs},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6398--6410},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00977},
doi = {10.1021/ACS.JCIM.2C00977},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BabicJMMK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaekK22,
author = {Kristoffer T. B{\ae}k and
Kasper P. Kepp},
title = {Assessment of AlphaFold2 for Human Proteins via Residue Solvent Exposure},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3391--3400},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00243},
doi = {10.1021/ACS.JCIM.2C00243},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BaekK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BagalAVP22,
author = {Viraj Bagal and
Rishal Aggarwal and
P. K. Vinod and
U. Deva Priyakumar},
title = {MolGPT: Molecular Generation Using a Transformer-Decoder Model},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2064--2076},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00600},
doi = {10.1021/ACS.JCIM.1C00600},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BagalAVP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BalascoPGDV22,
author = {Nicole Balasco and
Antonella Paladino and
Giuseppe Graziano and
Marco D'Abramo and
Luigi Vitagliano},
title = {Atomic-Level View of the Functional Transition in Vertebrate Hemoglobins:
The Case of Antarctic Fish Hbs},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3874--3884},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00727},
doi = {10.1021/ACS.JCIM.2C00727},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BalascoPGDV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Baldi22,
author = {Pierre Baldi},
title = {Call for a Public Open Database of All Chemical Reactions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2011--2014},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01140},
doi = {10.1021/ACS.JCIM.1C01140},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Baldi22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaptistaRC22,
author = {Ant{\'{o}}nio M. Baptista and
Lucie da Rocha and
Sara R. R. Campos},
title = {FixBox: {A} General Algorithm to Fix Molecular Systems in Periodic
Boxes},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4435--4447},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00823},
doi = {10.1021/ACS.JCIM.2C00823},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaptistaRC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BartocciPCD22,
author = {Alessio Bartocci and
Gilberto Pereira and
Marco Cecchini and
Elise Dumont},
title = {Capturing the Recognition Dynamics of \emph{para}-Sulfonato-calix[4]arenes
by Cytochrome c: Toward a Quantitative Free Energy Assessment},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6739--6748},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00483},
doi = {10.1021/ACS.JCIM.2C00483},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BartocciPCD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BasitYB22,
author = {Abdul Basit and
Ajeet Kumar Yadav and
Pradipta Bandyopadhyay},
title = {Calcium Ion Binding to the Mutants of Calmodulin: {A} Structure-Based
Computational Predictive Model of Binding Affinity Using a Charge
Scaling Approach in Molecular Dynamics Simulation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2821--2834},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00428},
doi = {10.1021/ACS.JCIM.2C00428},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BasitYB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaskiyarRHHGPSC22,
author = {Swati Baskiyar and
Chang Ren and
Kabre L. Heck and
Audrey M. Hall and
Muhammad Gulfam and
Sadaira Packer and
Cheryl D. Seals and
Angela I. Calder{\'{o}}n},
title = {Bioactive Natural Products Identification Using Automation of Molecular
Networking Software},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6378--6385},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00307},
doi = {10.1021/ACS.JCIM.2C00307},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaskiyarRHHGPSC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaylonUMWASMGPH22,
author = {Javier L. Baylon and
Oleg Ursu and
Anja Muzdalo and
Anne Mai Wassermann and
Gregory L. Adams and
Martin Spale and
Petr Mejzl{\'{\i}}k and
Anna Gromek and
Viktor Pisarenko and
Dzianis Hancharyk and
Esteban Jenkins and
David Bednar and
Charlie Chang and
Kamila Clarova and
Meir Glick and
Danny A. Bitton},
title = {PepSeA: Peptide Sequence Alignment and Visualization Tools to Enable
Lead Optimization},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1259--1267},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01360},
doi = {10.1021/ACS.JCIM.1C01360},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaylonUMWASMGPH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BeckersFS22,
author = {Maximilian Beckers and
Nikolas Fechner and
Nikolaus Stiefl},
title = {25 Years of Small-Molecule Optimization at Novartis: {A} Retrospective
Analysis of Chemical Series Evolution},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6002--6021},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00785},
doi = {10.1021/ACS.JCIM.2C00785},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BeckersFS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BedartRCPLCF22,
author = {Corentin Bedart and
Nicolas Renault and
Philippe Chavatte and
Adeline Porcherie and
Abderrahim Lachgar and
Monique Capron and
Amaury Farce},
title = {SINAPs: {A} Software Tool for Analysis and Visualization of Interaction
Networks of Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1425--1436},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00854},
doi = {10.1021/ACS.JCIM.1C00854},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BedartRCPLCF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BeekZVI22,
author = {Bas van Beek and
Juliette Zito and
Lucas Visscher and
Ivan Infante},
title = {{CAT:} {A} Compound Attachment Tool for the Construction of Composite
Chemical Compounds},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5525--5535},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00690},
doi = {10.1021/ACS.JCIM.2C00690},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BeekZVI22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BellamyAOK22,
author = {Hugo Bellamy and
Abbi Abdel{-}Rehim and
Oghenejokpeme I. Orhobor and
Ross D. King},
title = {Batched Bayesian Optimization for Drug Design in Noisy Environments},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {3970--3981},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00602},
doi = {10.1021/ACS.JCIM.2C00602},
timestamp = {Sun, 16 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BellamyAOK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BellmannKR22,
author = {Louis Bellmann and
Raphael Klein and
Matthias Rarey},
title = {Calculating and Optimizing Physicochemical Property Distributions
of Large Combinatorial Fragment Spaces},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2800--2810},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00334},
doi = {10.1021/ACS.JCIM.2C00334},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BellmannKR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BellmannPGR22,
author = {Louis Bellmann and
Patrick Penner and
Marcus Gastreich and
Matthias Rarey},
title = {Comparison of Combinatorial Fragment Spaces and Its Application to
Ultralarge Make-on-Demand Compound Catalogs},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {553--566},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01378},
doi = {10.1021/ACS.JCIM.1C01378},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BellmannPGR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BeraABDDMJPMB22,
author = {Pradip Bera and
Abhishek Aher and
Paula Brandao and
Utsab Debnath and
Varun Dewaker and
Sunil Kr. Manna and
Abhimanyu Jana and
Chandana Pramanik and
Basudev Mandal and
Pulakesh Bera},
title = {Instigating the \emph{In Vitro} Anticancer Activity of New Pyridine-Thiazole-Based
Co(III), Mn(II), and Ni(II) Complexes: Synthesis, Structure, DFT,
Docking, and {MD} Simulation Studies},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1437--1457},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01280},
doi = {10.1021/ACS.JCIM.1C01280},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BeraABDDMJPMB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Bernardes22,
author = {Carlos E. S. Bernardes},
title = {{DLPGEN:} Preparing Molecular Dynamics Simulations with Support for
Polarizable Force Fields},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1471--1478},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01431},
doi = {10.1021/ACS.JCIM.1C01431},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Bernardes22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BeumingMDDGR22,
author = {Thijs Beuming and
Helena Mart{\'{\i}}n and
Anna M. D{\'{\i}}az{-}Rovira and
Luc{\'{\i}}a D{\'{\i}}az and
Victor Guallar and
Soumya S. Ray},
title = {Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy
Calculations? Application of {FEP+} to AlphaFold2-Predicted Structures},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4351--4360},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00796},
doi = {10.1021/ACS.JCIM.2C00796},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BeumingMDDGR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BhakatS22,
author = {Soumendranath Bhakat and
P{\"{a}}r S{\"{o}}derhjelm},
title = {Flap Dynamics in Pepsin-Like Aspartic Proteases: {A} Computational
Perspective Using Plasmepsin-II and {BACE-1} as Model Systems},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {914--926},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00840},
doi = {10.1021/ACS.JCIM.1C00840},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BhakatS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BignonM22,
author = {Emmanuelle Bignon and
Antonio Monari},
title = {Modeling the Enzymatic Mechanism of the SARS-CoV-2 RNA-Dependent {RNA}
Polymerase by {DFT/MM-MD:} An Unusual Active Site Leading to High
Replication Rates},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4261--4269},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00802},
doi = {10.1021/ACS.JCIM.2C00802},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BignonM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BlayRAHM22,
author = {Vincent Blay and
Tijana Radivojevic and
Jonathan E. Allen and
Corey M. Hudson and
H{\'{e}}ctor Garc{\'{\i}}a Mart{\'{\i}}n},
title = {{MACAW:} An Accessible Tool for Molecular Embedding and Inverse Molecular
Design},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3551--3564},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00229},
doi = {10.1021/ACS.JCIM.2C00229},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BlayRAHM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BobrovsBDKMVALZ22,
author = {Raitis Bobrovs and
Emils Edgars Basens and
Laura Drunka and
Iveta Kanepe and
Sofija Matisone and
Karlis Kristofers Velins and
Victor Andrianov and
Gundars Leitis and
Diana Zelencova{-}Gopejenko and
Dace Rasina and
Aigars Jirgensons and
Kristaps Jaudzems},
title = {Exploring Aspartic Protease Inhibitor Binding to Design Selective
Antimalarials},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3263--3273},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00422},
doi = {10.1021/ACS.JCIM.2C00422},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BobrovsBDKMVALZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BogadoVCASP22,
author = {Mar{\'{\i}}a Lucrecia Bogado and
Roxana Noelia Villafa{\~{n}}e and
Jos{\'{e}} Leonardo G{\'{o}}mez Chavez and
Emilio Luis Angelina and
Gladis Laura Sosa and
N{\'{e}}lida Mar{\'{\i}}a Peruchena},
title = {Targeting Protein Pockets with Halogen Bonds: The Role of the Halogen
Environment},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6494--6507},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00475},
doi = {10.1021/ACS.JCIM.2C00475},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BogadoVCASP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BolcatoHB22,
author = {Giovanni Bolcato and
Esther Heid and
Jonas Bostr{\"{o}}m},
title = {On the Value of Using 3D Shape and Electrostatic Similarities in Deep
Generative Methods},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1388--1398},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01535},
doi = {10.1021/ACS.JCIM.1C01535},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BolcatoHB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BornHSCM22,
author = {Jannis Born and
Tien Huynh and
Astrid Stroobants and
Wendy D. Cornell and
Matteo Manica},
title = {Active Site Sequence Representations of Human Kinases Outperform Full
Sequence Representations for Affinity Prediction and Inhibitor Generation:
3D Effects in a 1D Model},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {240--257},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00889},
doi = {10.1021/ACS.JCIM.1C00889},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BornHSCM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BornSHCMM22,
author = {Jannis Born and
Yoel Shoshan and
Tien Huynh and
Wendy D. Cornell and
Eric J. Martin and
Matteo Manica},
title = {On the Choice of Active Site Sequences for Kinase-Ligand Affinity
Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4295--4299},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00840},
doi = {10.1021/ACS.JCIM.2C00840},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BornSHCMM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BortMHBLMBMV22,
author = {William Bort and
Daniyar Mazitov and
Dragos Horvath and
Fanny Bonach{\'{e}}ra and
Arkadii I. Lin and
Gilles Marcou and
Igor I. Baskin and
Timur I. Madzhidov and
Alexandre Varnek},
title = {Inverse {QSAR:} Reversing Descriptor-Driven Prediction Pipeline Using
Attention-Based Conditional Variational Autoencoder},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5471--5484},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01086},
doi = {10.1021/ACS.JCIM.2C01086},
timestamp = {Sun, 12 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BortMHBLMBMV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BosHRLBELKTAB22,
author = {Pieter H. Bos and
Evelyne M. Houang and
Fabio Ranalli and
Abba E. Leffler and
Nicholas A. Boyles and
Volker A. Eyrich and
Yuval Luria and
Dana Katz and
Haifeng Tang and
Robert Abel and
Sathesh Bhat},
title = {AutoDesigner, a \emph{De Novo} Design Algorithm for Rapidly Exploring
Large Chemical Space for Lead Optimization: Application to the Design
and Synthesis of d-Amino Acid Oxidase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1905--1915},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00072},
doi = {10.1021/ACS.JCIM.2C00072},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BosHRLBELKTAB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BowersKL22,
author = {Steven R. Bowers and
Dmitri K. Klimov and
Christopher Lockhart},
title = {Mechanisms of Binding of Antimicrobial Peptide PGLa to {DMPC/DMPG}
Membrane},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1525--1537},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01518},
doi = {10.1021/ACS.JCIM.1C01518},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BowersKL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BoylesDM22,
author = {Fergus Boyles and
Charlotte M. Deane and
Garrett M. Morris},
title = {Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based
Scoring Functions When Trained on Docked Poses},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5329--5341},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00096},
doi = {10.1021/ACS.JCIM.1C00096},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BoylesDM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrayTW22,
author = {Simon Bray and
Victor T{\"{a}}nzel and
Steffen Wolf},
title = {Ligand Unbinding Pathway and Mechanism Analysis Assisted by Machine
Learning and Graph Methods},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4591--4604},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00634},
doi = {10.1021/ACS.JCIM.2C00634},
timestamp = {Sun, 25 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrayTW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BremerVKWF22,
author = {Parker Ladd Bremer and
Arpana Vaniya and
Tobias Kind and
Shunyang Wang and
Oliver Fiehn},
title = {How Well Can We Predict Mass Spectra from Structures? Benchmarking
Competitive Fragmentation Modeling for Metabolite Identification on
Untrained Tandem Mass Spectra},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4049--4056},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00936},
doi = {10.1021/ACS.JCIM.2C00936},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BremerVKWF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BreshearsGPG22,
author = {Madeleine D. Breshears and
Rajiv Giridharagopal and
Justin Pothoof and
David S. Ginger},
title = {A Robust Neural Network for Extracting Dynamics from Electrostatic
Force Microscopy Data},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4342--4350},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00738},
doi = {10.1021/ACS.JCIM.2C00738},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BreshearsGPG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrinkmannSSNVP22,
author = {Bregje W. Brinkmann and
Ankush Singhal and
G. J. Agur Sevink and
Lisette Neeft and
Martina G. Vijver and
Willie J. G. M. Peijnenburg},
title = {Predicted Adsorption Affinity for Enteric Microbial Metabolites to
Metal and Carbon Nanomaterials},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3589--3603},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00492},
doi = {10.1021/ACS.JCIM.2C00492},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BrinkmannSSNVP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BruceFKRS22,
author = {Chrystal D. Bruce and
Patricia M. Flatt and
Sarah R. Kirk and
Elizabeth Roberts{-}Kirchhoff and
Hala G. Schepmann},
title = {The Value of Peer Mentoring Networks for Developing Leaders and Inspiring
Change},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6292--6296},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00155},
doi = {10.1021/ACS.JCIM.2C00155},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BruceFKRS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BungKR22,
author = {Navneet Bung and
Sowmya Ramaswamy Krishnan and
Arijit Roy},
title = {An \emph{In Silico} Explainable Multiparameter Optimization Approach
for \emph{De Novo} Drug Design against Proteins from the Central Nervous
System},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2685--2695},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00462},
doi = {10.1021/ACS.JCIM.2C00462},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BungKR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BurasteroCLDADM22,
author = {Osvaldo Burastero and
Marisol Cabrera and
Elias D. L{\'{o}}pez and
Lucas A. Defelipe and
Juan Pablo Arcon and
Rosario Dur{\'{a}}n and
Marcelo A. Marti and
Adrian Gustavo Turjanski},
title = {Specificity and Reactivity of \emph{Mycobacterium tuberculosis} Serine/Threonine
Kinases PknG and PknB},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1723--1733},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01358},
doi = {10.1021/ACS.JCIM.1C01358},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BurasteroCLDADM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BustosHPACBJB22,
author = {Daniel Bustos and
Erix Wiliam Hern{\'{a}}ndez{-}Rodr{\'{\i}}guez and
Horacio Poblete and
Jans H. Alzate{-}Morales and
Cecilia Challier and
Cristhian Boetsch and
Ariela Vergara Jaque and
Paola Beassoni},
title = {Structural Insights into the Inhibition Site in the Phosphorylcholine
Phosphatase Enzyme of \emph{Pseudomonas aeruginosa}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {3067--3078},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00059},
doi = {10.1021/ACS.JCIM.2C00059},
timestamp = {Thu, 25 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BustosHPACBJB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CaiH22,
author = {Xiang Cai and
Wei Han},
title = {Development of a Hybrid-Resolution Force Field for Peptide Self-Assembly
Simulations: Optimizing Peptide-Peptide and Peptide-Solvent Interactions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2744--2760},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00066},
doi = {10.1021/ACS.JCIM.2C00066},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CaiH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Carracedo-Cosme22,
author = {Jaime Carracedo{-}Cosme and
Carlos Romero{-}Mu{\~{n}}iz and
Pablo Pou and
Rub{\'{e}}n P{\'{e}}rez},
title = {{QUAM-AFM:} {A} Free Database for Molecular Identification by Atomic
Force Microscopy},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1214--1223},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01323},
doi = {10.1021/ACS.JCIM.1C01323},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Carracedo-Cosme22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Casajuana-Martin22,
author = {Nil Casajuana{-}Martin and
Gemma Navarro and
Angel Gonzalez and
Claudia Llinas del Torrent and
Marc G{\'{o}}mez{-}Autet and
Aleix Quintana Garc{\'{\i}}a and
Rafael Franco and
Leonardo Pardo},
title = {A Single Point Mutation Blocks the Entrance of Ligands to the Cannabinoid
CB\({}_{\mbox{2}}\) Receptor via the Lipid Bilayer},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5771--5779},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00865},
doi = {10.1021/ACS.JCIM.2C00865},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Casajuana-Martin22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CascellaS22,
author = {Michele Cascella and
Thereza A. Soares},
title = {Bias Amplification in Gender, Gender Identity, and Geographical Affiliation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6297--6301},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00533},
doi = {10.1021/ACS.JCIM.2C00533},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CascellaS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CelmaBSHHB22,
author = {Alberto Celma and
Richard Bade and
Juan Vicente Sancho and
F{\'{e}}lix Hernandez and
Melissa Humphries and
Lubertus Bijlsma},
title = {Prediction of Retention Time and Collision Cross Section (CCS\({}_{\mbox{H+}}\),
CCS\({}_{\mbox{H-}}\), and CCS\({}_{\mbox{Na+}}\)) of Emerging Contaminants
Using Multiple Adaptive Regression Splines},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5425--5434},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00847},
doi = {10.1021/ACS.JCIM.2C00847},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CelmaBSHHB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CetinAA22,
author = {Ebru {\c{C}}etin and
Ali Rana Atilgan and
Canan Atilgan},
title = {{DHFR} Mutants Modulate Their Synchronized Dynamics with the Substrate
by Shifting Hydrogen Bond Occupancies},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6715--6726},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00507},
doi = {10.1021/ACS.JCIM.2C00507},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CetinAA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChallaHZHWKSPHS22,
author = {Anup P. Challa and
Xin Hu and
Ya{-}Qin Zhang and
Jeffrey Hymes and
Bret D. Wallace and
Surendra Karavadhi and
Hongmao Sun and
Samarjit Patnaik and
Matthew D. Hall and
Min Shen},
title = {Virtual Screening for the Discovery of Microbiome {\(\beta\)}-Glucuronidase
Inhibitors to Alleviate Cancer Drug Toxicity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1783--1793},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01414},
doi = {10.1021/ACS.JCIM.1C01414},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChallaHZHWKSPHS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Chavez-GarciaHK22,
author = {Cecilia Ch{\'{a}}vez{-}Garc{\'{\i}}a and
J{\'{e}}r{\^{o}}me H{\'{e}}nin and
Mikko Karttunen},
title = {Multiscale Computational Study of the Conformation of the Full-Length
Intrinsically Disordered Protein MeCP2},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {958--970},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01354},
doi = {10.1021/ACS.JCIM.1C01354},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Chavez-GarciaHK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Chavez-GarciaK22,
author = {Cecilia Ch{\'{a}}vez{-}Garc{\'{\i}}a and
Mikko Karttunen},
title = {Highly Similar Sequence and Structure Yet Different Biophysical Behavior:
{A} Computational Study of Two Triosephosphate Isomerases},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {668--677},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01501},
doi = {10.1021/ACS.JCIM.1C01501},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Chavez-GarciaK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChelurP22,
author = {Vineeth R. Chelur and
U. Deva Priyakumar},
title = {BiRDS - Binding Residue Detection from Protein Sequences Using Deep
ResNets},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1809--1818},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00972},
doi = {10.1021/ACS.JCIM.1C00972},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChelurP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenCL22,
author = {Yaoxi Chen and
Quan Chen and
Haiyan Liu},
title = {{DEPACT} and PACMatch: {A} Workflow of Designing \emph{De Novo} Protein
Pockets to Bind Small Molecules},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {971--985},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01398},
doi = {10.1021/ACS.JCIM.1C01398},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenCL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenCWL22,
author = {Yao Chi Chen and
Yu{-}Hsien Chen and
Jon D. Wright and
Carmay Lim},
title = {PPI-Hotspot\({}^{\mbox{DB}}\): Database of Protein-Protein Interaction
Hot Spots},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {1052--1060},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00025},
doi = {10.1021/ACS.JCIM.2C00025},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenCWL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenGHZYL22,
author = {Lei Chen and
Weikang Gong and
Zhongjie Han and
Wenxue Zhou and
Shuang Yang and
Chunhua Li},
title = {Key Residues in {\(\delta\)} Opioid Receptor Allostery Explored by
the Elastic Network Model and the Complex Network Model Combined with
the Perturbation Method},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6727--6738},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00513},
doi = {10.1021/ACS.JCIM.2C00513},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenGHZYL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenJLLL22,
author = {Pin Chen and
Rui Jiao and
Jinyu Liu and
Yang Liu and
Yutong Lu},
title = {Interpretable Graph Transformer Network for Predicting Adsorption
Isotherms of Metal-Organic Frameworks},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5446--5456},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00876},
doi = {10.1021/ACS.JCIM.2C00876},
timestamp = {Mon, 31 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenJLLL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenLB22,
author = {Xiyu Chen and
Sigrid Leyendecker and
Henry van den Bedem},
title = {Kinematic Vibrational Entropy Assessment and Analysis of {SARS} CoV-2
Main Protease},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2869--2879},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00126},
doi = {10.1021/ACS.JCIM.2C00126},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenLB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenLCLC22,
author = {Jun Chen and
Hao Liu and
Xiaochen Cui and
Zhengxin Li and
Hai{-}Feng Chen},
title = {RNA-Specific Force Field Optimization with {CMAP} and Reweighting},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {372--385},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01148},
doi = {10.1021/ACS.JCIM.1C01148},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenLCLC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenLFFCSC22,
author = {Haochuan Chen and
Han Liu and
Heying Feng and
Haohao Fu and
Wensheng Cai and
Xueguang Shao and
Christophe Chipot},
title = {{MLCV:} Bridging Machine-Learning-Based Dimensionality Reduction and
Free-Energy Calculation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {1--8},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01010},
doi = {10.1021/ACS.JCIM.1C01010},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenLFFCSC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenLYCZP22,
author = {Jianfang Chen and
Jiangting Liu and
Yuan Yuan and
Xin Chen and
Fuhui Zhang and
Xuemei Pu},
title = {Molecular Mechanisms of Diverse Activation Stimulated by Different
Biased Agonists for the {\(\beta\)}2-Adrenergic Receptor},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5175--5192},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01016},
doi = {10.1021/ACS.JCIM.1C01016},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenLYCZP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenNS22,
author = {Jiming Chen and
David C. Nelson and
Diwakar Shukla},
title = {Activation Mechanism of Strigolactone Receptors and Its Impact on
Ligand Selectivity between Host and Parasitic Plants},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1712--1722},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01258},
doi = {10.1021/ACS.JCIM.1C01258},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenNS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenWGW22,
author = {Jiahui Chen and
Rui Wang and
Nancy Benovich Gilby and
Guo{-}Wei Wei},
title = {Omicron Variant {(B.1.1.529):} Infectivity, Vaccine Breakthrough,
and Antibody Resistance},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {412--422},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01451},
doi = {10.1021/ACS.JCIM.1C01451},
timestamp = {Mon, 27 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenWGW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenYCYWCGP22,
author = {Xin Chen and
Yuan Yuan and
Yichi Chen and
Jin Yu and
Jingzhou Wang and
Jianfang Chen and
Yanzhi Guo and
Xuemei Pu},
title = {Biased Activation Mechanism Induced by {GPCR} Heterodimerization:
Observations from {\(\mu\)}OR/{\(\delta\)}OR Dimers},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5581--5600},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00962},
doi = {10.1021/ACS.JCIM.2C00962},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenYCYWCGP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenYXWLWHY22,
author = {Qushuo Chen and
Changyan Yang and
Yihao Xie and
Yuqiang Wang and
Xiaoxu Li and
Kairong Wang and
Jinqi Huang and
Wenjin Yan},
title = {GM-Pep: {A} High Efficiency Strategy to De Novo Design Functional
Peptide Sequences},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2617--2629},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00089},
doi = {10.1021/ACS.JCIM.2C00089},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenYXWLWHY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenZPGCKDH22,
author = {Haiyi Chen and
Rui Zhou and
Jinping Pang and
Yue Guo and
Jiawen Chen and
Yu Kang and
Mojie Duan and
Tingjun Hou},
title = {Molecular View on the Dissociation Pathways and Transactivation Regulation
Mechanism of Nonsteroidal {GR} Ligands},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5233--5245},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00150},
doi = {10.1021/ACS.JCIM.1C00150},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenZPGCKDH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenZWSH22,
author = {Jianzhong Chen and
Qingkai Zeng and
Wei Wang and
Haibo Sun and
Guodong Hu},
title = {Decoding the Identification Mechanism of an {SAM-III} Riboswitch on
Ligands through Multiple Independent Gaussian-Accelerated Molecular
Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6118--6132},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00961},
doi = {10.1021/ACS.JCIM.2C00961},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenZWSH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CheshmazarHHSZS22,
author = {Narges Cheshmazar and
Salar Hemmati and
Maryam Hamzeh{-}Mivehroud and
Babak Sokouti and
Matthes Zessin and
Mike Schutkowski and
Wolfgang Sippl and
Hojjatollah Nozad Charoudeh and
Siavoush Dastmalchi},
title = {Development of New Inhibitors of {HDAC1-3} Enzymes Aided by \emph{In
Silico} Design Strategies},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2387--2397},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01557},
doi = {10.1021/ACS.JCIM.1C01557},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CheshmazarHHSZS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CholkoKWMC22,
author = {Timothy Cholko and
Shivansh Kaushik and
Kingsley Y. Wu and
Ruben Montes and
Chia{-}en A. Chang},
title = {GeomBD3: Brownian Dynamics Simulation Software for Biological and
Engineered Systems},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2257--2263},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01387},
doi = {10.1021/ACS.JCIM.1C01387},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CholkoKWMC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChungVWWAG22,
author = {Yunsie Chung and
Florence H. Vermeire and
Haoyang Wu and
Pierre J. Walker and
Michael H. Abraham and
William H. Green Jr.},
title = {Group Contribution and Machine Learning Approaches to Predict Abraham
Solute Parameters, Solvation Free Energy, and Solvation Enthalpy},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {433--446},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01103},
doi = {10.1021/ACS.JCIM.1C01103},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChungVWWAG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ClydeGKMBBBBCCC22,
author = {Austin Clyde and
Stephanie Galanie and
Daniel W. Kneller and
Heng Ma and
Yadu N. Babuji and
Ben Blaiszik and
Alexander Brace and
Thomas S. Brettin and
Kyle Chard and
Ryan Chard and
Leighton Coates and
Ian T. Foster and
Darin Hauner and
Vilmos Kertesz and
Neeraj Kumar and
Hyungro Lee and
Zhuozhao Li and
Andr{\'{e}} Merzky and
Jurgen G. Schmidt and
Li Tan and
Mikhail Titov and
Anda Trifan and
Matteo Turilli and
Hubertus Van Dam and
Srinivas C. Chennubhotla and
Shantenu Jha and
Andrey Kovalevsky and
Arvind Ramanathan and
Martha S. Head and
Rick Stevens},
title = {High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main
Protease Noncovalent Inhibitor},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {116--128},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00851},
doi = {10.1021/ACS.JCIM.1C00851},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ClydeGKMBBBBCCC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CoolL22,
author = {Austin M. Cool and
Steffen Lindert},
title = {Umbrella Sampling Simulations Measure Switch Peptide Binding and Hydrophobic
Patch Opening Free Energies in Cardiac Troponin},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5666--5674},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00508},
doi = {10.1021/ACS.JCIM.2C00508},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CoolL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CordinaST22,
author = {Robert J. Cordina and
Beccy Smith and
Tell Tuttle},
title = {Rapid Automated Quantification of Triacylglyceride Crystallinity in
Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5601--5606},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00972},
doi = {10.1021/ACS.JCIM.2C00972},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CordinaST22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CourniaSWA22,
author = {Zoe Cournia and
Thereza A. Soares and
Habibah A. Wahab and
Rommie E. Amaro},
title = {Celebrating Diversity, Equity, Inclusion, and Respect in Computational
and Theoretical Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6287--6291},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01543},
doi = {10.1021/ACS.JCIM.2C01543},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CourniaSWA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CreanPCK22,
author = {Rory M. Crean and
Christopher R. Pudney and
David K. Cole and
Marc van der Kamp},
title = {Reliable In Silico Ranking of Engineered Therapeutic {TCR} Binding
Affinities with {MMPB/GBSA}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {577--590},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00765},
doi = {10.1021/ACS.JCIM.1C00765},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CreanPCK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CreanzaLDCCSMA22,
author = {Teresa Maria Creanza and
Giuseppe Lamanna and
Pietro Delre and
Marialessandra Contino and
Nicola Corriero and
Michele Saviano and
Giuseppe Felice Mangiatordi and
Nicola Ancona},
title = {DeLA-Drug: {A} Deep Learning Algorithm for Automated Design of Druglike
Analogues},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1411--1424},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00205},
doi = {10.1021/ACS.JCIM.2C00205},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CreanzaLDCCSMA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CroitoruA22,
author = {Anastasia Croitoru and
Alexey Aleksandrov},
title = {Parametrization of Force Field Bonded Terms under Structural Inconsistency},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4771--4782},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00950},
doi = {10.1021/ACS.JCIM.2C00950},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CroitoruA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CrossC22,
author = {Simon Cross and
Gabriele Cruciani},
title = {FragExplorer: GRID-Based Fragment Growing and Replacement},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1224--1235},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00821},
doi = {10.1021/ACS.JCIM.1C00821},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CrossC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CuiLC22,
author = {Xiaochen Cui and
Hao Liu and
Hai{-}Feng Chen},
title = {Polarizable Force Field of Intrinsically Disordered Proteins with
{CMAP} and Reweighting Optimization},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4970--4982},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00835},
doi = {10.1021/ACS.JCIM.2C00835},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CuiLC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CuiZSC22,
author = {Shaoli Cui and
Weijia Zhang and
Xueguang Shao and
Wensheng Cai},
title = {Hyperactive Antifreeze Proteins Promote Ice Growth before Binding
to It},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5165--5174},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00915},
doi = {10.1021/ACS.JCIM.1C00915},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CuiZSC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DaiXQQLLZHZCLJ22,
author = {Xiaowen Dai and
Yuan Xu and
Haodi Qiu and
Xu Qian and
Mingde Lin and
Lin Luo and
Yang Zhao and
Dingfang Huang and
Yanmin Zhang and
Yadong Chen and
Haichun Liu and
Yulei Jiang},
title = {{KID:} {A} Kinase-Focused Interaction Database and Its Application
in the Construction of Kinase-Focused Molecule Databases},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6022--6034},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00908},
doi = {10.1021/ACS.JCIM.2C00908},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DaiXQQLLZHZCLJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DaisonKBVES22,
author = {Felsis Angelene Daison and
Nitheeshkumar Kumar and
Siranjeevi Balakrishnan and
Kavyashree Venugopal and
Sangamithra Elango and
Pandian Sokkar},
title = {Molecular Dynamics Studies on the Bacterial Membrane Pore Formation
by Small Molecule Antimicrobial Agents},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {40--48},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01049},
doi = {10.1021/ACS.JCIM.1C01049},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DaisonKBVES22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DalalGK22,
author = {Vikram Dalal and
Dasantila Golemi{-}Kotra and
Pravindra Kumar},
title = {Quantum Mechanics/Molecular Mechanics Studies on the Catalytic Mechanism
of a Novel Esterase (FmtA) of \emph{Staphylococcus aureus}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2409--2420},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00057},
doi = {10.1021/ACS.JCIM.2C00057},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DalalGK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DamoreHDHACFGLL22,
author = {Lorenzo D'amore and
David F. Hahn and
David L. Dotson and
Joshua T. Horton and
Jamshed Anwar and
Ian Craig and
Thomas Fox and
Alberto Gobbi and
Sirish Kaushik Lakkaraju and
Xavier Lucas and
Katharina Meier and
David L. Mobley and
Arjun Narayanan and
Christina E. M. Schindler and
William C. Swope and
Pieter J. in 't Veld and
Jeffrey Wagner and
Bai Xue and
Gary Tresadern},
title = {Collaborative Assessment of Molecular Geometries and Energies from
the Open Force Field},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6094--6104},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01185},
doi = {10.1021/ACS.JCIM.2C01185},
timestamp = {Sun, 12 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DamoreHDHACFGLL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DasGuptaCC22,
author = {Debarati DasGupta and
Wallace K. B. Chan and
Heather A. Carlson},
title = {Computational Identification of Possible Allosteric Sites and Modulators
of the SARS-CoV-2 Main Protease},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {618--626},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01223},
doi = {10.1021/ACS.JCIM.1C01223},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DasGuptaCC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DauraC22,
author = {Xavier Daura and
Oscar Conchillo{-}Sol{\'{e}}},
title = {On Quality Thresholds for the Clustering of Molecular Structures},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5738--5745},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01079},
doi = {10.1021/ACS.JCIM.2C01079},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DauraC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DelgadoWPV22,
author = {Juli{\'{a}}n A. Delgado and
Vered Wineman{-}Fisher and
Sagar Pandit and
Sameer Varma},
title = {Inclusion of High-Field Target Data in AMOEBA's Calibration Improves
Predictions of Protein-Ion Interactions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4713--4726},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00758},
doi = {10.1021/ACS.JCIM.2C00758},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DelgadoWPV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DengFXLZ22,
author = {Lei Deng and
Ziyu Fan and
Xiaojun Xiao and
Hui Liu and
Jiaxuan Zhang},
title = {Dual-Channel Heterogeneous Graph Neural Network for Predicting microRNA-Mediated
Drug Sensitivity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5929--5937},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01060},
doi = {10.1021/ACS.JCIM.2C01060},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DengFXLZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DengerH22,
author = {Andreas Denger and
Volkhard Helms},
title = {Optimized Data Set and Feature Construction for Substrate Prediction
of Membrane Transporters},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6242--6257},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00850},
doi = {10.1021/ACS.JCIM.2C00850},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DengerH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DeptaGSFKPMHD22,
author = {Philipp Nicolas Depta and
Pavel Gurikov and
Baldur Schroeter and
Attila Forg{\'{a}}cs and
J{\'{o}}zsef Kalm{\'{a}}r and
Geo Paul and
Leonardo Marchese and
Stefan Heinrich and
Maksym Dosta},
title = {DEM-Based Approach for the Modeling of Gelation and Its Application
to Alginate},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {49--70},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01076},
doi = {10.1021/ACS.JCIM.1C01076},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DeptaGSFKPMHD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DingKPT22,
author = {Tianyi Ding and
Dmitry Karlov and
Almudena Pino{-}{\'{A}}ngeles and
Irina G. Tikhonova},
title = {Intermolecular Interactions in {G} Protein-Coupled Receptor Allosteric
Sites at the Membrane Interface from Molecular Dynamics Simulations
and Quantum Chemical Calculations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4736--4747},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00788},
doi = {10.1021/ACS.JCIM.2C00788},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DingKPT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DingYLJYZZH22,
author = {Kang Ding and
Shiqiu Yin and
Zhongwei Li and
Shiju Jiang and
Yang Yang and
Wenbiao Zhou and
Yingsheng Zhang and
Bo Huang},
title = {Observing Noncovalent Interactions in Experimental Electron Density
for Macromolecular Systems: {A} Novel Perspective for Protein-Ligand
Interaction Research},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1734--1743},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01406},
doi = {10.1021/ACS.JCIM.1C01406},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DingYLJYZZH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DjokovicRRSLN22,
author = {Nemanja Djokovic and
Dusan Ruzic and
Minna Rahnasto{-}Rilla and
Tatjana Srdic{-}Rajic and
Maija Lahtela{-}Kakkonen and
Katarina Nikolic},
title = {Expanding the Accessible Chemical Space of {SIRT2} Inhibitors through
Exploration of Binding Pocket Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2571--2585},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00241},
doi = {10.1021/ACS.JCIM.2C00241},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DjokovicRRSLN22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DolencHZS22,
author = {Jozica Dolenc and
Esme J. Haywood and
Tingting Zhu and
Lorna J. Smith},
title = {Backbone N-Amination Promotes the Folding of {\(\beta\)}-Hairpin Peptides
via a Network of Hydrogen Bonds},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6704--6714},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00516},
doi = {10.1021/ACS.JCIM.2C00516},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DolencHZS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DolfusBR22,
author = {Uschi Dolfus and
Hans Briem and
Matthias Rarey},
title = {Synthesis-Aware Generation of Structural Analogues},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3565--3576},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00246},
doi = {10.1021/ACS.JCIM.2C00246},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DolfusBR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DolfusBR22a,
author = {Uschi Dolfus and
Hans Briem and
Matthias Rarey},
title = {Visualizing Generic Reaction Patterns},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4680--4689},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00992},
doi = {10.1021/ACS.JCIM.2C00992},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DolfusBR22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DomeneDOG22,
author = {Carmen Domene and
Leonardo Darr{\'{e}} and
Victoria Oakes and
Saul Gonzalez{-}Resines},
title = {A Potential Route of Capsaicin to Its Binding Site in the {TRPV1}
Ion Channel},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2481--2489},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01441},
doi = {10.1021/ACS.JCIM.1C01441},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DomeneDOG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DongYADWG22,
author = {Ruihan Dong and
Hongpeng Yang and
Chengwei Ai and
Guihua Duan and
Jianxin Wang and
Fei Guo},
title = {DeepBLI: {A} Transferable Multichannel Model for Detecting {\(\beta\)}-Lactamase-Inhibitor
Interaction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5830--5840},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01008},
doi = {10.1021/ACS.JCIM.2C01008},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DongYADWG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DongZCSD22,
author = {Wanqian Dong and
Rui Zhou and
Jiawen Chen and
Zhengyu Shu and
Mojie Duan},
title = {Phosphorylation Regulation on the Homo-Dimeric Binding of Transactive
Response DNA-Binding Protein},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5267--5275},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01224},
doi = {10.1021/ACS.JCIM.1C01224},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DongZCSD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DreabB22,
author = {Ana Dreab and
Craig A. Bayse},
title = {Molecular Dynamics Simulations of Reduced and Oxidized {TFIIIA} Zinc
Fingers Free and Interacting with 5S {RNA}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {903--913},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01272},
doi = {10.1021/ACS.JCIM.1C01272},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DreabB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DuanLCS22,
author = {Chaoshu Duan and
Xuyang Liu and
Wensheng Cai and
Xueguang Shao},
title = {Spectral Encoder to Extract the Features of Near-Infrared Spectra
for Multivariate Calibration},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3695--3703},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00786},
doi = {10.1021/ACS.JCIM.2C00786},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DuanLCS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DunnSKJLMM22,
author = {Timothy B. Dunn and
Gustavo de M. Seabra and
Taewon David Kim and
K. Eur{\'{\i}}dice Ju{\'{a}}rez{-}Mercado and
Chenglong Li and
Jos{\'{e}} L. Medina{-}Franco and
Ram{\'{o}}n Alain Miranda{-}Quintana},
title = {Diversity and Chemical Library Networks of Large Data Sets},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2186--2201},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01013},
doi = {10.1021/ACS.JCIM.1C01013},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DunnSKJLMM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DuttaSBB22,
author = {Juhi Dutta and
Akshay Kumar Sahu and
Abhijeet S. Bhadauria and
Himansu S. Biswal},
title = {Carbon-Centered Hydrogen Bonds in Proteins},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1998--2008},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00015},
doi = {10.1021/ACS.JCIM.2C00015},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DuttaSBB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ElisiSLMR22,
author = {Gian Marco Elisi and
Laura Scalvini and
Alessio Lodola and
Marco Mor and
Silvia Rivara},
title = {Free-Energy Simulations Support a Lipophilic Binding Route for Melatonin
Receptors},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {210--222},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01183},
doi = {10.1021/ACS.JCIM.1C01183},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ElisiSLMR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Ertl22,
author = {Peter Ertl},
title = {Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive
Rings},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2164--2170},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00761},
doi = {10.1021/ACS.JCIM.1C00761},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Ertl22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FassioSPMOFKM22,
author = {Alexandre V. Fassio and
Laura Shub and
Luca Ponzoni and
Jessica McKinley and
Matthew J. O'Meara and
Rafaela Salgado Ferreira and
Michael J. Keiser and
Raquel Cardoso de Melo Minardi},
title = {Prioritizing Virtual Screening with Interpretable Interaction Fingerprints},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4300--4318},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00695},
doi = {10.1021/ACS.JCIM.2C00695},
timestamp = {Wed, 28 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FassioSPMOFKM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FazekasMP22,
author = {Zsolt Fazekas and
D{\'{o}}ra K. Menyh{\'{a}}rd and
Andr{\'{a}}s Perczel},
title = {Omicron Binding Mode: Contact Analysis and Dynamics of the Omicron
Receptor-Binding Domain in Complex with {ACE2}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3844--3853},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00397},
doi = {10.1021/ACS.JCIM.2C00397},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FazekasMP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FengZLW22,
author = {Guoqin Feng and
Xiangying Zhang and
Yan Li and
Renxiao Wang},
title = {Analysis of the Binding Sites on {BAX} and the Mechanism of {BAX}
Activators through Extensive Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5208--5222},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.0c01420},
doi = {10.1021/ACS.JCIM.0C01420},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FengZLW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FialkovaZPEBKP22,
author = {Vendy Fialkov{\'{a}} and
Jiaxi Zhao and
Kostas Papadopoulos and
Ola Engkvist and
Esben Jannik Bjerrum and
Thierry Kogej and
Atanas Patronov},
title = {LibINVENT: Reaction-based Generative Scaffold Decoration for \emph{in
Silico} Library Design},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2046--2063},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00469},
doi = {10.1021/ACS.JCIM.1C00469},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FialkovaZPEBKP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FiedlerFWK22,
author = {Walter Fiedler and
Fabian Freisleben and
Jasmin Wellbrock and
Karl N. Kirschner},
title = {Mebendazole's Conformational Space and Its Predicted Binding to Human
Heat-Shock Protein 90},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3604--3617},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00290},
doi = {10.1021/ACS.JCIM.2C00290},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FiedlerFWK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Field22,
author = {Martin J. Field},
title = {pDynamo3 Molecular Modeling and Simulation Program},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5849--5854},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01239},
doi = {10.1021/ACS.JCIM.2C01239},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Field22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FindikGSER22,
author = {Volkan Findik and
Bet{\"{u}}l Tuba Varinca Ger{\c{c}}ik and
{\"{O}}yk{\"{u}} Sinek and
Safiye Sag Erdem and
Manuel F. Ruiz{-}L{\'{o}}pez},
title = {Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of
PI3K{\(\delta\)} via {ONIOM} {QM:} {QM} Computations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6775--6787},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00569},
doi = {10.1021/ACS.JCIM.2C00569},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FindikGSER22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FiorilloMMSCRBL22,
author = {Bianca Fiorillo and
Silvia Marchian{\`{o}} and
Federica Moraca and
Valentina Sepe and
Adriana Carino and
Pasquale Rapacciuolo and
Michele Biagioli and
Vittorio Limongelli and
Angela Zampella and
Bruno Catalanotti and
Stefano Fiorucci},
title = {Discovery of Bile Acid Derivatives as Potent {ACE2} Activators by
Virtual Screening and Essential Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {196--209},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01126},
doi = {10.1021/ACS.JCIM.1C01126},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FiorilloMMSCRBL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Fombona-Pascual22,
author = {Alba Fombona{-}Pascual and
Javier Fombona and
Rub{\'{e}}n Vicente},
title = {Augmented Reality, a Review of a Way to Represent and Manipulate 3D
Chemical Structures},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1863--1872},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01255},
doi = {10.1021/ACS.JCIM.1C01255},
timestamp = {Mon, 04 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Fombona-Pascual22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FoxBHOPW22,
author = {Thomas Fox and
Michael Bieler and
Peter Haebel and
Rodrigo Ochoa and
Stefan Peters and
Alexander Weber},
title = {{BILN:} {A} Human-Readable Line Notation for Complex Peptides},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {3942--3947},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00703},
doi = {10.1021/ACS.JCIM.2C00703},
timestamp = {Wed, 22 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FoxBHOPW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Fratev22,
author = {Filip Fratev},
title = {{R346K} Mutation in the Mu Variant of SARS-CoV-2 Alters the Interactions
with Monoclonal Antibodies from Class 2: {A} Free Energy Perturbation
Study},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {627--631},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01243},
doi = {10.1021/ACS.JCIM.1C01243},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Fratev22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FrombgenBACBK22,
author = {Tom Fr{\"{o}}mbgen and
Jan Blasius and
Vahideh Alizadeh and
Alain Chaumont and
Martin Brehm and
Barbara Kirchner},
title = {Cluster Analysis in Liquids: {A} Novel Tool in {TRAVIS}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5634--5644},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01244},
doi = {10.1021/ACS.JCIM.2C01244},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FrombgenBACBK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FuZZ22,
author = {Tingting Fu and
Hongxing Zhang and
Qingchuan Zheng},
title = {Molecular Insights into the Heterotropic Allosteric Mechanism in Cytochrome
{P450} 3A4-Mediated Midazolam Metabolism},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5762--5770},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01264},
doi = {10.1021/ACS.JCIM.2C01264},
timestamp = {Wed, 04 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FuZZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GadgoliCKPPGK22,
author = {Umesh B. Gadgoli and
Sunil Kumar Y. C. and
Deepak Kumar and
Maya Pai and
Sravani Pulya and
Balaram Ghosh and
Onkar Prakash Kulkarni},
title = {Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures:
Computational Studies, Synthesis, and In Vitro Assessment},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {854--873},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01077},
doi = {10.1021/ACS.JCIM.1C01077},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GadgoliCKPPGK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GallardoBD22,
author = {Adan Gallardo and
Brandon M. Bogart and
Bercem Dutagaci},
title = {Protein-Nucleic Acid Interactions for {RNA} Polymerase {II} Elongation
Factors by Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {3079--3089},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00121},
doi = {10.1021/ACS.JCIM.2C00121},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GallardoBD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GaluzziMVGDA22,
author = {Bruno Giovanni Galuzzi and
Antonio Mirarchi and
Edoardo Luca Vigan{\`{o}} and
Luca De Gioia and
Chiara Damiani and
Federica Arrigoni},
title = {Machine Learning for Efficient Prediction of Protein Redox Potential:
The Flavoproteins Case},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4748--4759},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00858},
doi = {10.1021/ACS.JCIM.2C00858},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GaluzziMVGDA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GalvaniSRLM22,
author = {Francesca Galvani and
Laura Scalvini and
Silvia Rivara and
Alessio Lodola and
Marco Mor},
title = {Mechanistic Modeling of Monoglyceride Lipase Covalent Modification
Elucidates the Role of Leaving Group Expulsion and Discriminates Inhibitors
with High and Low Potency},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2771--2787},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00140},
doi = {10.1021/ACS.JCIM.2C00140},
timestamp = {Wed, 27 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GalvaniSRLM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GangulyTFLGY22,
author = {Abir Ganguly and
Hsu{-}Chun Tsai and
Mario Fern{\'{a}}ndez{-}Pend{\'{a}}s and
Tai{-}Sung Lee and
Timothy J. Giese and
Darrin M. York},
title = {{AMBER} Drug Discovery Boost Tools: Automated Workflow for Production
Free-Energy Simulation Setup and Analysis (ProFESSA)},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6069--6083},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00879},
doi = {10.1021/ACS.JCIM.2C00879},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GangulyTFLGY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GantnerGLTAVSG22,
author = {Melisa E. Gantner and
Denis N. Prada Gori and
Manuel A. Llanos and
Alan Talevi and
Andrea Angeli and
Daniela Vullo and
Claudiu T. Supuran and
Luciana Gavernet},
title = {Identification of New Carbonic Anhydrase {VII} Inhibitors by Structure-Based
Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4760--4770},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00910},
doi = {10.1021/ACS.JCIM.2C00910},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GantnerGLTAVSG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GaoXZCGYZS22,
author = {Peng Gao and
Miao Xu and
Qi Zhang and
Catherine Z. Chen and
Hui Guo and
Yihong Ye and
Wei Zheng and
Min Shen},
title = {Graph Convolutional Network-Based Screening Strategy for Rapid Identification
of SARS-CoV-2 Cell-Entry Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1988--1997},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00222},
doi = {10.1021/ACS.JCIM.2C00222},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GaoXZCGYZS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GapsysHTMRG22,
author = {Vytautas Gapsys and
David F. Hahn and
Gary Tresadern and
David L. Mobley and
Markus Rampp and
Bert L. de Groot},
title = {Pre-Exascale Computing of Protein-Ligand Binding Free Energies with
Open Source Software for Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1172--1177},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01445},
doi = {10.1021/ACS.JCIM.1C01445},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GapsysHTMRG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Garcia-OrtegonS22,
author = {Miguel Garc{\'{\i}}a{-}Orteg{\'{o}}n and
Gregor N. C. Simm and
Austin J. Tripp and
Jos{\'{e}} Miguel Hern{\'{a}}ndez{-}Lobato and
Andreas Bender and
Sergio Bacallado},
title = {{DOCKSTRING:} Easy Molecular Docking Yields Better Benchmarks for
Ligand Design},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3486--3502},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01334},
doi = {10.1021/ACS.JCIM.1C01334},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Garcia-OrtegonS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GarciaCG22,
author = {Gonzalo Cerruela Garc{\'{\i}}a and
Jos{\'{e}} Manuel Cuevas{-}Mu{\~{n}}oz and
Nicol{\'{a}}s Garc{\'{\i}}a{-}Pedrajas},
title = {Graph-Based Feature Selection Approach for Molecular Activity Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1618--1632},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01578},
doi = {10.1021/ACS.JCIM.1C01578},
timestamp = {Thu, 02 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GarciaCG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GaughanHCJ22,
author = {Samuel J. H. Gaughan and
Jonathan D. Hirst and
Anna K. Croft and
Christof M. J{\"{a}}ger},
title = {Effect of Oriented Electric Fields on Biologically Relevant Iron-Sulfur
Clusters: Tuning Redox Reactivity for Catalysis},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {591--601},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00791},
doi = {10.1021/ACS.JCIM.1C00791},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GaughanHCJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GeslinLMVLCB22,
author = {Damien Geslin and
Alban Lepailleur and
Jean{-}Luc Manguin and
Nhat{-}Vinh Vo and
Jean Luc Lamotte and
Bertrand Cuissart and
Ronan Bureau},
title = {Deciphering a Pharmacophore Network: {A} Case Study Using {BCR-ABL}
Data},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {678--691},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00427},
doi = {10.1021/ACS.JCIM.1C00427},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GeslinLMVLCB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GhasemitareiPYR22,
author = {Maryam Ghasemitarei and
Angela Privat{-}Maldonado and
Maksudbek Yusupov and
Shadi Rahnama and
Annemie Bogaerts and
Mohammad Reza Ejtehadi},
title = {Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain
on Its Interaction with Two Cell Receptors: Insights from Atomistic
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {129--141},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00853},
doi = {10.1021/ACS.JCIM.1C00853},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GhasemitareiPYR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GheeraertVCMVPL22,
author = {Aria Gheeraert and
Laurent Vuillon and
Laurent Chaloin and
Olivier Moncorg{\'{e}} and
Thibaut Very and
Serge Perez and
Vincent Leroux and
Isaure Chauvot de Beauch{\^{e}}ne and
Dominique Mias{-}Lucquin and
Marie{-}Dominique Devignes and
Ivan Rivalta and
Bernard Maigret},
title = {Singular Interface Dynamics of the SARS-CoV-2 Delta Variant Explained
with Contact Perturbation Analysis},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {3107--3122},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00350},
doi = {10.1021/ACS.JCIM.2C00350},
timestamp = {Wed, 27 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GheeraertVCMVPL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GildernewY22,
author = {Evan Gildernew and
Sungwoo Yang},
title = {Finite Element Modeling of Atmospheric Water Extraction by Way of
Highly Porous Adsorbents: {A} Roadmap for Solver Construction with
Model Factor Sensitivity Screening},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4149--4161},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00683},
doi = {10.1021/ACS.JCIM.2C00683},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GildernewY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GimadievNKFMSV22,
author = {Timur Gimadiev and
Ramil I. Nugmanov and
Aigul Khakimova and
Adeliya Fatykhova and
Timur I. Madzhidov and
Pavel Sidorov and
Alexandre Varnek},
title = {CGRdb2.0: {A} Python Database Management System for Molecules, Reactions,
and Chemical Data},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2015--2020},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01105},
doi = {10.1021/ACS.JCIM.1C01105},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GimadievNKFMSV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GingrichST22,
author = {Phillip W. Gingrich and
Justin B. Siegel and
Dean J. Tantillo},
title = {Assessing Alkene Reactivity toward Cytochrome P450-Mediated Epoxidation
through Localized Descriptors and Regression Modeling},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1979--1987},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01567},
doi = {10.1021/ACS.JCIM.1C01567},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GingrichST22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Gohda22,
author = {Keigo Gohda},
title = {Conformational Analysis of the Loop-to-Helix Transition of the {\(\alpha\)}-Helix3
Plastic Region in the N-Terminal Domain of Human Hsp90{\(\alpha\)}
by a Computational Biochemistry Approach},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5699--5714},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00984},
doi = {10.1021/ACS.JCIM.2C00984},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Gohda22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GokcanBI22,
author = {Hatice Gokcan and
Jirair K. Bedoyan and
Olexandr Isayev},
title = {Simulations of Pathogenic E1{\(\alpha\)} Variants: Allostery and Impact
on Pyruvate Dehydrogenase Complex-E1 Structure and Function},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3463--3475},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00630},
doi = {10.1021/ACS.JCIM.2C00630},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GokcanBI22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GolcukHYTYG22,
author = {Mert Golcuk and
Aysima Hacisuleyman and
Sema Zeynep Yilmaz and
Elhan Taka and
Ahmet Yildiz and
Mert Gur},
title = {SARS-CoV-2 Delta Variant Decreases Nanobody Binding and {ACE2} Blocking
Effectivity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2490--2498},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01523},
doi = {10.1021/ACS.JCIM.1C01523},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GolcukHYTYG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GonzalezAGATS22,
author = {Jorge Enrique Hern{\'{a}}ndez Gonz{\'{a}}lez and
Lucas N. Alberca and
Yordanka Masforrol Gonz{\'{a}}lez and
Osvaldo Reyes Acosta and
Alan Talevi and
Emir Salas{-}Sarduy},
title = {Tetracycline Derivatives Inhibit Plasmodial Cysteine Protease Falcipain-2
through Binding to a Distal Allosteric Site},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {159--175},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01189},
doi = {10.1021/ACS.JCIM.1C01189},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GonzalezAGATS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GonzalezMCVVV22,
author = {Duv{\'{a}}n Gonz{\'{a}}lez and
Luis Macaya and
Carlos Castillo{-}Orellana and
Toon Verstraelen and
Stefan Vogt{-}Geisse and
Esteban V{\"{o}}hringer{-}Martinez},
title = {Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder
Partitioning of the Molecular Electron Density Improve {CB7} Host-Guest
Affinity Predictions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4162--4174},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00316},
doi = {10.1021/ACS.JCIM.2C00316},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GonzalezMCVVV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GoriLBTA22,
author = {Denis N. Prada Gori and
Manuel A. Llanos and
Carolina L. Bellera and
Alan Talevi and
Lucas N. Alberca},
title = {iRaPCA and SOMoC: Development and Validation of Web Applications for
New Approaches for the Clustering of Small Molecules},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {2987--2998},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00265},
doi = {10.1021/ACS.JCIM.2C00265},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GoriLBTA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GraffAMJPC22,
author = {David E. Graff and
Matteo Aldeghi and
Joseph A. Morrone and
Kirk E. Jordan and
Edward O. Pyzer{-}Knapp and
Connor W. Coley},
title = {Self-Focusing Virtual Screening with Active Design Space Pruning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3854--3862},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00554},
doi = {10.1021/ACS.JCIM.2C00554},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GraffAMJPC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GrothausBC22,
author = {Isabell Louise Grothaus and
Giovanni Bussi and
Lucio Colombi Ciacchi},
title = {Exploration, Representation, and Rationalization of the Conformational
Phase Space of N-Glycans},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4992--5008},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01049},
doi = {10.1021/ACS.JCIM.2C01049},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GrothausBC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuestCPBH22,
author = {Ellen E. Guest and
Luis F. Cervantes and
Stephen D. Pickett and
Charles L. Brooks III and
Jonathan D. Hirst},
title = {Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain
of {BRD4}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1458--1470},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01229},
doi = {10.1021/ACS.JCIM.1C01229},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuestCPBH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuoIGQCJB22,
author = {Jiang Guo and
A. Santiago Ibanez{-}Lopez and
Hanyu Gao and
Victor Quach and
Connor W. Coley and
Klavs F. Jensen and
Regina Barzilay},
title = {Automated Chemical Reaction Extraction from Scientific Literature},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2035--2045},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00284},
doi = {10.1021/ACS.JCIM.1C00284},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuoIGQCJB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuoZ22,
author = {Xiao{-}Kang Guo and
Yingkai Zhang},
title = {CovBinderInPDB: {A} Structure-Based Covalent Binder Database},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6057--6068},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01216},
doi = {10.1021/ACS.JCIM.2C01216},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuoZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HadfieldIMBD22,
author = {Thomas E. Hadfield and
Fergus Imrie and
Andy Merritt and
Kristian Birchall and
Charlotte M. Deane},
title = {Incorporating Target-Specific Pharmacophoric Information into Deep
Generative Models for Fragment Elaboration},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2280--2292},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01311},
doi = {10.1021/ACS.JCIM.1C01311},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HadfieldIMBD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HageRLOKDPZG22,
author = {Krystel El Hage and
Giovanni Ribaudo and
Louis Lagard{\`{e}}re and
Alberto Ongaro and
Philippe H. Kahn and
Luc Demange and
Jean{-}Philip Piquemal and
Giuseppe Zagotto and
Nohad Gresh},
title = {Targeting the Major Groove of the Palindromic d(GGCGCC)\({}_{\mbox{2}}\)
Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6649--6666},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00337},
doi = {10.1021/ACS.JCIM.2C00337},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HageRLOKDPZG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HammamiFNRPKC22,
author = {Islem Hammami and
G{\'{e}}raldine Farjot and
Mika{\"{e}}l Naveau and
Audrey Rousseaud and
Thierry Prang{\'{e}} and
Ira Katz and
Nathalie Colloc'h},
title = {Method for the Identification of Potentially Bioactive Argon Binding
Sites in Protein Families},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1318--1327},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00071},
doi = {10.1021/ACS.JCIM.2C00071},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HammamiFNRPKC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HamzicLDSFGR22,
author = {Seid Hamzic and
Richard A. Lewis and
Sandrine Desrayaud and
Cihan Soylu and
Mike Fortunato and
Gr{\'{e}}gori Gerebtzoff and
Raquel Rodr{\'{\i}}guez{-}P{\'{e}}rez},
title = {Predicting In Vivo Compound Brain Penetration Using Multi-task Graph
Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3180--3190},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00412},
doi = {10.1021/ACS.JCIM.2C00412},
timestamp = {Thu, 25 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HamzicLDSFGR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HanselmanYMG22,
author = {Christopher L. Hanselman and
Xiangyu Yin and
David C. Miller and
Chrysanthos E. Gounaris},
title = {MatOpt: {A} Python Package for Nanomaterials Design Using Discrete
Optimization},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {295--308},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00984},
doi = {10.1021/ACS.JCIM.1C00984},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HanselmanYMG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HantzL22,
author = {Eric R. Hantz and
Steffen Lindert},
title = {Actives-Based Receptor Selection Strongly Increases the Success Rate
in Structure-Based Drug Design and Leads to Identification of 22 Potent
Cancer Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5675--5687},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00848},
doi = {10.1021/ACS.JCIM.2C00848},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HantzL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HantzL22a,
author = {Eric R. Hantz and
Steffen Lindert},
title = {Computational Exploration and Characterization of Potential Calcium
Sensitizing Mutations in Cardiac Troponin {C}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6201--6208},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01132},
doi = {10.1021/ACS.JCIM.2C01132},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HantzL22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HanzevackiCJ22,
author = {Marko Hanzevacki and
Anna K. Croft and
Christof M. J{\"{a}}ger},
title = {Activation of Glycyl Radical Enzymes{\unicode{9472}}Multiscale Modeling
Insights into Catalysis and Radical Control in a Pyruvate Formate-Lyase-Activating
Enzyme},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3401--3414},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00362},
doi = {10.1021/ACS.JCIM.2C00362},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HanzevackiCJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaoWZZYZ22,
author = {Dongxiao Hao and
He Wang and
Yongjian Zang and
Lei Zhang and
Zhiwei Yang and
Shengli Zhang},
title = {Mechanism of Glycans Modulating Cholesteryl Ester Transfer Protein:
Unveiled by Molecular Dynamics Simulation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5246--5257},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00233},
doi = {10.1021/ACS.JCIM.1C00233},
timestamp = {Tue, 19 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaoWZZYZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HarionoWCFPHWPP22,
author = {Maywan Hariono and
Dominikus B. E. Wijaya and
Teddy Chandra and
Nico Frederick and
Agnes B. Putri and
Erlia Herawati and
Luthfi A. Warastika and
Merry Permatasari and
Agata D. A. Putri and
Satrio Ardyantoro},
title = {A Decade of Indonesian Atmosphere in Computer-Aided Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5276--5288},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00607},
doi = {10.1021/ACS.JCIM.1C00607},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HarionoWCFPHWPP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HarrenMHRG22,
author = {Tobias Harren and
Hans Matter and
Gerhard Hessler and
Matthias Rarey and
Christoph Grebner},
title = {Interpretation of Structure-Activity Relationships in Real-World Drug
Design Data Sets Using Explainable Artificial Intelligence},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {447--462},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01263},
doi = {10.1021/ACS.JCIM.1C01263},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HarrenMHRG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HassanMRST22,
author = {Bakar A. Hassan and
Jozafina Milicaj and
Carlos Andres Ramirez{-}Mondragon and
Yuk Yin Sham and
Erika A. Taylor},
title = {Ligand-Induced Conformational and Dynamical Changes in a {GT-B} Glycosyltransferase:
Molecular Dynamics Simulations of Heptosyltransferase {I} Complexes},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {324--339},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00868},
doi = {10.1021/ACS.JCIM.1C00868},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HassanMRST22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaywoodRHTBMGH22,
author = {Alexe L. Haywood and
Joseph Redshaw and
Magnus W. D. Hanson{-}Heine and
Adam Taylor and
Alex Brown and
Andrew M. Mason and
Thomas G{\"{a}}rtner and
Jonathan D. Hirst},
title = {Kernel Methods for Predicting Yields of Chemical Reactions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2077--2092},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00699},
doi = {10.1021/ACS.JCIM.1C00699},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HaywoodRHTBMGH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeidG22,
author = {Esther Heid and
William H. Green Jr.},
title = {Machine Learning of Reaction Properties via Learned Representations
of the Condensed Graph of Reaction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2101--2110},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00975},
doi = {10.1021/ACS.JCIM.1C00975},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HeidG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeidLAG22,
author = {Esther Heid and
Jiannan Liu and
Andrea Aude and
William H. Green Jr.},
title = {Influence of Template Size, Canonicalization, and Exclusivity for
Retrosynthesis and Reaction Prediction Applications},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {16--26},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01192},
doi = {10.1021/ACS.JCIM.1C01192},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HeidLAG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HendersonS22,
author = {Jack A. Henderson and
Jana Shen},
title = {Exploring the pH- and Ligand-Dependent Flap Dynamics of Malarial Plasmepsin
{II}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {150--158},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01180},
doi = {10.1021/ACS.JCIM.1C01180},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HendersonS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HengphasatpornW22,
author = {Kowit Hengphasatporn and
Patcharin Wilasluck and
Peerapon Deetanya and
Kittikhun Wangkanont and
Warinthorn Chavasiri and
Peerapat Visitchanakun and
Asada Leelahavanichkul and
Wattamon Paunrat and
Siwaporn Boonyasuppayakorn and
Thanyada Rungrotmongkol and
Supot Hannongbua and
Yasuteru Shigeta},
title = {Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2
Main Protease},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1498--1509},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01304},
doi = {10.1021/ACS.JCIM.1C01304},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HengphasatpornW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HenleGTFS22,
author = {E. Adrian Henle and
Nickolas Gantzler and
Praveen K. Thallapally and
Xiaoli Z. Fern and
Cory M. Simon},
title = {PoreMatMod.jl: Julia Package for in Silico Postsynthetic Modification
of Crystal Structure Models},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {423--432},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01219},
doi = {10.1021/ACS.JCIM.1C01219},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HenleGTFS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HolstFAB22,
author = {Devon P. Holst and
Pascal Friederich and
Al{\'{a}}n Aspuru{-}Guzik and
Timothy P. Bender},
title = {Updated Calibrated Model for the Prediction of Molecular Frontier
Orbital Energies and Its Application to Boron Subphthalocyanines},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {829--840},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01048},
doi = {10.1021/ACS.JCIM.1C01048},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HolstFAB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HormazabalKPY22,
author = {Rodrigo S. Hormazabal and
Jeong Won Kang and
Kiho Park and
Dae Ryook Yang},
title = {Not from Scratch: Predicting Thermophysical Properties through Model-Based
Transfer Learning Using Graph Convolutional Networks},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5411--5424},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00846},
doi = {10.1021/ACS.JCIM.2C00846},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HormazabalKPY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HortonBWMGDBRMC22,
author = {Joshua T. Horton and
Simon Boothroyd and
Jeffrey Wagner and
Joshua A. Mitchell and
Trevor Gokey and
David L. Dotson and
Pavan Kumar Behara and
Venkata Krishnan Ramaswamy and
Mark Mackey and
John D. Chodera and
Jamshed Anwar and
David L. Mobley and
Daniel J. Cole},
title = {Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization
at Scale},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5622--5633},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01153},
doi = {10.1021/ACS.JCIM.2C01153},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HortonBWMGDBRMC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuM22,
author = {Yuan Hu and
Ingo Muegge},
title = {In Silico Positional Analogue Scanning with Amber {GPU-TI}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4448--4459},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00860},
doi = {10.1021/ACS.JCIM.2C00860},
timestamp = {Sat, 30 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuWHHY22,
author = {Fan Hu and
Dongqi Wang and
Huazhen Huang and
Yishen Hu and
Peng Yin},
title = {Bridging the Gap between Target-Based and Cell-Based Drug Discovery
with a Graph Generative Multitask Model},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6046--6056},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01180},
doi = {10.1021/ACS.JCIM.2C01180},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuWHHY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuaFXXLDDLLZC22,
author = {Yi Hua and
Xiaobao Fang and
Guomeng Xing and
Yuan Xu and
Li Liang and
Chenglong Deng and
Xiaowen Dai and
Haichun Liu and
Tao Lu and
Yanmin Zhang and
Yadong Chen},
title = {Effective Reaction-Based \emph{De Novo} Strategy for Kinase Targets:
{A} Case Study on {MERTK} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1654--1668},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00068},
doi = {10.1021/ACS.JCIM.2C00068},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuaFXXLDDLLZC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangC22,
author = {Shu Huang and
Jacqueline M. Cole},
title = {BatteryBERT: {A} Pretrained Language Model for Battery Database Enhancement},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6365--6377},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00035},
doi = {10.1021/ACS.JCIM.2C00035},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuangC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangLL22,
author = {Qiaojing Huang and
Luhua Lai and
Zhirong Liu},
title = {Quantitative Analysis of Dynamic Allostery},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2538--2549},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00138},
doi = {10.1021/ACS.JCIM.2C00138},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuangLL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangWLSLWLJXLX22,
author = {Yunyuan Huang and
Jiqun Wang and
Jiaqi Liu and
Donglei Shi and
Xiaokang Li and
Manjiong Wang and
Taotao Lu and
Bei Jiang and
Conglong Xia and
Houwen Lin and
Yixiang Xu and
Jian Li},
title = {Rapid Repurposing of Novel Combination Drugs for the Treatment of
Heart Failure via a Computationally Guided Network Screening Approach},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5223--5232},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00132},
doi = {10.1021/ACS.JCIM.1C00132},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuangWLSLWLJXLX22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuoWKQY22,
author = {Donghui Huo and
Shiyu Wang and
Yue Kong and
Zijian Qin and
Aixia Yan},
title = {Discovery of Novel Epidermal Growth Factor Receptor {(EGFR)} Inhibitors
Using Computational Approaches},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5149--5164},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00884},
doi = {10.1021/ACS.JCIM.1C00884},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuoWKQY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Hutter22,
author = {Michael C. Hutter},
title = {Differential Multimolecule Fingerprint for Similarity Search{\unicode{9472}}Making
Use of Active and Inactive Compound Sets in Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2726--2736},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00242},
doi = {10.1021/ACS.JCIM.2C00242},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Hutter22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HwangBP22,
author = {Sungbo Hwang and
Seung{-}Hwa Baek and
Daeui Park},
title = {Interaction Analysis of the Spike Protein of Delta and Omicron Variants
of SARS-CoV-2 with hACE2 and Eight Monoclonal Antibodies Using the
Fragment Molecular Orbital Method},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1771--1782},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00100},
doi = {10.1021/ACS.JCIM.2C00100},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HwangBP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IakovouLH22,
author = {Georgios Iakovou and
Stephen D. Laycock and
Steven Hayward},
title = {Interactive Flexible-Receptor Molecular Docking in Virtual Reality
Using DockIT},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5855--5861},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01274},
doi = {10.1021/ACS.JCIM.2C01274},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IakovouLH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IftkharSVAPA22,
author = {Saba Iftkhar and
Alex G. C. de S{\'{a}} and
Jo{\~{a}}o P. L. Velloso and
Raghad Al{-}Jarf and
Douglas E. V. Pires and
David B. Ascher},
title = {\emph{cardioToxCSM}: {A} Web Server for Predicting Cardiotoxicity
of Small Molecules},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4827--4836},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00822},
doi = {10.1021/ACS.JCIM.2C00822},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IftkharSVAPA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IqbalGLAZGYWS22,
author = {Shahid Iqbal and
Fang Ge and
Fuyi Li and
Tatsuya Akutsu and
Yuanting Zheng and
Robin B. Gasser and
Dong{-}Jun Yu and
Geoffrey I. Webb and
Jiangning Song},
title = {{PROST:} AlphaFold2-aware Sequence-Based Predictor to Estimate Protein
Stability Changes upon Missense Mutations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4270--4282},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00799},
doi = {10.1021/ACS.JCIM.2C00799},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IqbalGLAZGYWS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IribarrenT22,
author = {I{\~{n}}igo Iribarren and
Cristina Trujillo},
title = {Efficiency and Suitability when Exploring the Conformational Space
of Phase-Transfer Catalysts},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5568--5580},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00934},
doi = {10.1021/ACS.JCIM.2C00934},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IribarrenT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IsazawaC22,
author = {Taketomo Isazawa and
Jacqueline M. Cole},
title = {Single Model for Organic and Inorganic Chemical Named Entity Recognition
in ChemDataExtractor},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1207--1213},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01199},
doi = {10.1021/ACS.JCIM.1C01199},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IsazawaC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IshidaTKTO22,
author = {Shoichi Ishida and
Kei Terayama and
Ryosuke Kojima and
Kiyosei Takasu and
Yasushi Okuno},
title = {AI-Driven Synthetic Route Design Incorporated with Retrosynthesis
Knowledge},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1357--1367},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01074},
doi = {10.1021/ACS.JCIM.1C01074},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IshidaTKTO22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IshitaniKR22,
author = {Ryuichiro Ishitani and
Toshiki Kataoka and
Kentaro Rikimaru},
title = {Molecular Design Method Using a Reversible Tree Representation of
Chemical Compounds and Deep Reinforcement Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4032--4048},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00366},
doi = {10.1021/ACS.JCIM.2C00366},
timestamp = {Tue, 06 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IshitaniKR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IwataMMMMFMH22,
author = {Hiroaki Iwata and
Tatsuru Matsuo and
Hideaki Mamada and
Takahisa Motomura and
Mayumi Matsushita and
Takeshi Fujiwara and
Kazuya Maeda and
Koichi Handa},
title = {Predicting Total Drug Clearance and Volumes of Distribution Using
the Machine Learning-Mediated Multimodal Method through the Imputation
of Various Nonclinical Data},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4057--4065},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00318},
doi = {10.1021/ACS.JCIM.2C00318},
timestamp = {Tue, 06 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IwataMMMMFMH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IwayamaWLY22,
author = {Megumi Iwayama and
Stephen Wu and
Chang Liu and
Ryo Yoshida},
title = {Functional Output Regression for Machine Learning in Materials Science},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4837--4851},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00626},
doi = {10.1021/ACS.JCIM.2C00626},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IwayamaWLY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JacobsWHPWCMWWB22,
author = {Andrea Jacobs and
Dustin Williams and
Katherine Hickey and
Nathan Patrick and
Antony J. Williams and
Stuart J. Chalk and
Leah McEwen and
Egon L. Willighagen and
Martin Walker and
Evan Bolton and
Gabriel Sinclair and
Adam Sanford},
title = {{CAS} Common Chemistry in 2021: Expanding Access to Trusted Chemical
Information for the Scientific Community},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2737--2743},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00268},
doi = {10.1021/ACS.JCIM.2C00268},
timestamp = {Sun, 12 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JacobsWHPWCMWWB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JhaGSKCD22,
author = {Kunal Kumar Jha and
Barbara Gruza and
Aleksandra Sypko and
Prashant Kumar and
Michal Chodkiewicz and
Paulina Maria Dominiak},
title = {Multipolar Atom Types from Theory and Statistical Clustering {(MATTS)}
Data Bank: Restructurization and Extension of {UBDB}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3752--3765},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00144},
doi = {10.1021/ACS.JCIM.2C00144},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JhaGSKCD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiFW22,
author = {Yanru Ji and
Ying Fang and
Jianhua Wu},
title = {Tension Enhances the Binding Affinity of {\(\beta\)}1 Integrin by
Clamping Talin Tightly: An Insight from Steered Molecular Dynamics
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5688--5698},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00963},
doi = {10.1021/ACS.JCIM.2C00963},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JiFW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiLWNZLHZQG22,
author = {Lin Ji and
Yue Li and
Jie Wang and
An Ning and
Naixin Zhang and
Shengyao Liang and
Jiyun He and
Tianyu Zhang and
Zexing Qu and
Jiali Gao},
title = {Community Reaction Network Reduction for Constructing a Coarse-Grained
Representation of Combustion Reaction Mechanisms},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2352--2364},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00240},
doi = {10.1021/ACS.JCIM.2C00240},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JiLWNZLHZQG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiSLLY22,
author = {Zewei Ji and
Runhan Shi and
Jiarui Lu and
Fang Li and
Yang Yang},
title = {ReLMole: Molecular Representation Learning Based on Two-Level Graph
Similarities},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5361--5372},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00798},
doi = {10.1021/ACS.JCIM.2C00798},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JiSLLY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiaNLGCFZWM22,
author = {Qingqing Jia and
Yifan Ni and
Ziteng Liu and
Xu Gu and
Ziyi Cui and
Mengting Fan and
Qiang Zhu and
Yi Wang and
Jing Ma},
title = {Fast Prediction of Lipophilicity of Organofluorine Molecules: Deep
Learning-Derived Polarity Characters and Experimental Tests},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4928--4936},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01201},
doi = {10.1021/ACS.JCIM.2C01201},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JiaNLGCFZWM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiangLLCZD22,
author = {Tao Jiang and
Zhenhao Liu and
Wenlang Liu and
Jiawen Chen and
Zheng Zheng and
Mojie Duan},
title = {The Conformational Transition Pathways and Hidden Intermediates in
DFG-Flip Process of c-Met Kinase Revealed by Metadynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3651--3663},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00770},
doi = {10.1021/ACS.JCIM.2C00770},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JiangLLCZD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiangWCHRSDMK22,
author = {Huaipan Jiang and
Jian Wang and
Weilin Cong and
Yihe Huang and
Morteza Ramezani and
Anup Sarma and
Nikolay V. Dokholyan and
Mehrdad Mahdavi and
Mahmut T. Kandemir},
title = {Predicting Protein-Ligand Docking Structure with Graph Neural Network},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {2923--2932},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00127},
doi = {10.1021/ACS.JCIM.2C00127},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JiangWCHRSDMK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Jimenez-LunaSW22,
author = {Jos{\'{e}} Jim{\'{e}}nez{-}Luna and
Miha Skalic and
Nils Weskamp},
title = {Benchmarking Molecular Feature Attribution Methods with Activity Cliffs},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {274--283},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01163},
doi = {10.1021/ACS.JCIM.1C01163},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Jimenez-LunaSW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JohnsonDDCFGLYB22,
author = {Matthew S. Johnson and
Xiaorui Dong and
Alon Grinberg Dana and
Yunsie Chung and
David Farina and
Ryan J. Gillis and
Mengjie Liu and
Nathan W. Yee and
Katrin Blondal and
Emily J. Mazeau and
Colin A. Grambow and
A. Mark Payne and
Kevin A. Spiekermann and
Hao{-}Wei Pang and
C. Franklin Goldsmith and
Richard H. West and
William H. Green Jr.},
title = {{RMG} Database for Chemical Property Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4906--4915},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00965},
doi = {10.1021/ACS.JCIM.2C00965},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JohnsonDDCFGLYB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JohnsonS22,
author = {Jay{-}Anne K. Johnson and
Isaiah Sumner},
title = {On the Possibility That Bond Strain Is the Mechanism of {RING} {E3}
Activation in the E2-Catalyzed Ubiquitination Reaction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6475--6481},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00423},
doi = {10.1021/ACS.JCIM.2C00423},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JohnsonS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JonniyaK22,
author = {Nisha Amarnath Jonniya and
Parimal Kar},
title = {Functional Loop Dynamics and Characterization of the Inactive State
of the {NS2B-NS3} Dengue Protease due to Allosteric Inhibitor Binding},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3800--3813},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00461},
doi = {10.1021/ACS.JCIM.2C00461},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JonniyaK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JoungHJP22,
author = {Joonyoung F. Joung and
Minhi Han and
Minseok Jeong and
Sungnam Park},
title = {Beyond Woodward-Fieser Rules: Design Principles of Property-Oriented
Chromophores Based on Explainable Deep Learning Optical Spectroscopy},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {2933--2942},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00173},
doi = {10.1021/ACS.JCIM.2C00173},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JoungHJP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KaitohY22,
author = {Kazuma Kaitoh and
Yoshihiro Yamanishi},
title = {Scaffold-Retained Structure Generator to Exhaustively Create Molecules
in an Arbitrary Chemical Space},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2212--2225},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01130},
doi = {10.1021/ACS.JCIM.1C01130},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KaitohY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KallertFSGHK22,
author = {Elisabeth Kallert and
Tim R. Fischer and
Simon Schneider and
Maike Grimm and
Mark Helm and
Christian Kersten},
title = {Protein-Based Virtual Screening Tools Applied for RNA-Ligand Docking
Identify New Binders of the preQ\({}_{\mbox{1}}\)-Riboswitch},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4134--4148},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00751},
doi = {10.1021/ACS.JCIM.2C00751},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KallertFSGHK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KangMWC22,
author = {Seung{-}gu Kang and
Joseph A. Morrone and
Jeffrey K. Weber and
Wendy D. Cornell},
title = {Analysis of Training and Seed Bias in Small Molecules Generated with
a Conditional Graph-Based Variational Autoencoder{\unicode{9472}}Insights
for Practical AI-Driven Molecule Generation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {801--816},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01545},
doi = {10.1021/ACS.JCIM.1C01545},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KangMWC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KangZYG22,
author = {Minjie Kang and
Zhicheng Zuo and
Zhixiang Yin and
Jianrong Gu},
title = {Molecular Mechanism of D1135E-Induced Discriminated CRISPR-Cas9 {PAM}
Recognition},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {3057--3066},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01562},
doi = {10.1021/ACS.JCIM.1C01562},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KangZYG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KardasFLFGJS22,
author = {Sinan Kardas and
Mathieu Foss{\'{e}}pr{\'{e}} and
Vincent Lemaur and
Antony E. Fernandes and
Karine Glinel and
Alain M. Jonas and
Mathieu Surin},
title = {Revealing the Organization of Catalytic Sequence-Defined Oligomers
via Combined Molecular Dynamics Simulations and Network Analysis},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2761--2770},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00101},
doi = {10.1021/ACS.JCIM.2C00101},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KardasFLFGJS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KawamaFIOY22,
author = {Kosuke Kawama and
Yusaku Fukushima and
Mitsunori Ikeguchi and
Masateru Ohta and
Takashi Yoshidome},
title = {gr Predictor: {A} Deep Learning Model for Predicting the Hydration
Structures around Proteins},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4460--4473},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00987},
doi = {10.1021/ACS.JCIM.2C00987},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KawamaFIOY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KebabciTT22,
author = {Narod Kebabci and
Ahmet Can Timucin and
Emel Timu{\c{c}}in},
title = {Toward Compilation of Balanced Protein Stability Data Sets: Flattening
the {\(\Delta\)}{\(\Delta\)}\emph{G} Curve through Systematic Enrichment},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1345--1355},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00054},
doi = {10.1021/ACS.JCIM.2C00054},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KebabciTT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KetkaewL22,
author = {Rangsiman Ketkaew and
Sandra Luber},
title = {DeepCV: {A} Deep Learning Framework for Blind Search of Collective
Variables in Expanded Configurational Space},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6352--6364},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00883},
doi = {10.1021/ACS.JCIM.2C00883},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KetkaewL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhaHL22,
author = {Quang{-}Hien Kha and
Quang{-}Thai Ho and
Nguyen{-}Quoc{-}Khanh Le},
title = {Identifying {SNARE} Proteins Using an Alignment-Free Method Based
on Multiscan Convolutional Neural Network and {PSSM} Profiles},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4820--4826},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01034},
doi = {10.1021/ACS.JCIM.2C01034},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KhaHL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhatuaGB22,
author = {Prabir Khatua and
Madhulika Gupta and
Sanjoy Bandyopadhyay},
title = {Exploring Heterogeneous Dynamical Environment around an Ensemble of
A{\(\beta\)}\({}_{\mbox{42}}\) Peptide Monomer Conformations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3453--3462},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00593},
doi = {10.1021/ACS.JCIM.2C00593},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KhatuaGB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KimKPHP22,
author = {Taeho Kim and
Kewon Kim and
Inyoung Park and
Sungwoo Hong and
Hwangseo Park},
title = {Two-Track Virtual Screening Approach to Identify the Dual Inhibitors
of Wild Type and {C481S} Mutant of Bruton's Tyrosine Kinase},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4500--4511},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00623},
doi = {10.1021/ACS.JCIM.2C00623},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KimKPHP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KingONC22,
author = {Ethan King and
Richard Overstreet and
Julia Nguyen and
Danielle Ciesielski},
title = {Augmentation of {MS/MS} Libraries with Spectral Interpolation for
Improved Identification},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3724--3733},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00620},
doi = {10.1021/ACS.JCIM.2C00620},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KingONC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KjolbyeSYBFRS22,
author = {Lisbeth Ravnkilde Kj{\o}lbye and
Lars S{\o}rensen and
Jun Yan and
Nils A. Berglund and
Jesper Ferkinghoff{-}Borg and
Carol V. Robinson and
Birgit Schi{\o}tt},
title = {Lipid Modulation of a Class {B} {GPCR:} Elucidating the Modulatory
Role of PI(4, 5)P\({}_{\mbox{2}}\) Lipids},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6788--6802},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00635},
doi = {10.1021/ACS.JCIM.2C00635},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KjolbyeSYBFRS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KoncJ22,
author = {Janez Konc and
Dusanka Janezic},
title = {ProBiS-Fold Approach for Annotation of Human Structures from the AlphaFold
Database with No Corresponding Structure in the {PDB} to Discover
New Druggable Binding Sites},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5821--5829},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00947},
doi = {10.1021/ACS.JCIM.2C00947},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KoncJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KoncLSSPKGJ22,
author = {Janez Konc and
Samo Lesnik and
Blaz Skrlj and
Matej Sova and
Matic Proj and
Damijan Knez and
Stanislav Gobec and
Dusanka Janezic},
title = {ProBiS-Dock: {A} Hybrid Multitemplate Homology Flexible Docking Algorithm
Enabled by Protein Binding Site Comparison},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1573--1584},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01176},
doi = {10.1021/ACS.JCIM.1C01176},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KoncLSSPKGJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KondoFTKYT22,
author = {Hiroko X. Kondo and
Masanori Fujii and
Takuma Tanioka and
Yusuke Kanematsu and
Takashi Yoshida and
Yu Takano},
title = {Global Analysis of Heme Proteins Elucidates the Correlation between
Heme Distortion and the Heme-Binding Pocket},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {775--784},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01315},
doi = {10.1021/ACS.JCIM.1C01315},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KondoFTKYT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KoranyRDSS22,
author = {Mohamed Korany and
Ida Ritacco and
Eslam Dabbish and
Emilia Sicilia and
Tamer Shoeib},
title = {Analysis of the Fragmentation Pathways for the Collision-Induced Dissociation
of Protonated Cyclophosphamide: {A} Mass Spectrometry and Quantum
Mechanical Study},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4411--4419},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00627},
doi = {10.1021/ACS.JCIM.2C00627},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KoranyRDSS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KoulgiASJ22,
author = {Shruti Koulgi and
Archana Achalere and
Uddhavesh Sonavane and
Rajendra Joshi},
title = {Markov State Modeling Analysis Captures Changes in the Temperature-Sensitive
N-Terminal and {\(\beta\)}-Turn Regions of the p53 DNA-Binding Domain},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6449--6461},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00380},
doi = {10.1021/ACS.JCIM.2C00380},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KoulgiASJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KowaguchiEBNY22,
author = {Akie Kowaguchi and
Katsuhiro Endo and
Paul E. Brumby and
Kentaro Nomura and
Kenji Yasuoka},
title = {Optimal Replica-Exchange Molecular Simulations in Combination with
Evolution Strategies},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6544--6552},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00608},
doi = {10.1021/ACS.JCIM.2C00608},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KowaguchiEBNY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrasoulisAPT22,
author = {Agamemnon Krasoulis and
Nick Antonopoulos and
Vassilis Pitsikalis and
Stavros Theodorakis},
title = {{DENVIS:} Scalable and High-Throughput Virtual Screening Using Graph
Neural Networks with Atomic and Surface Protein Pocket Features},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4642--4659},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01057},
doi = {10.1021/ACS.JCIM.2C01057},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KrasoulisAPT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrepRKSHL22,
author = {Lukas Krep and
Indu Sekhar Roy and
Wassja A. Kopp and
Felix Schmalz and
Can Huang and
Kai Leonhard},
title = {Efficient Reaction Space Exploration with ChemTraYzer-TAD},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {890--902},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01197},
doi = {10.1021/ACS.JCIM.1C01197},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KrepRKSHL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrishnanBVSBR22,
author = {Sowmya Ramaswamy Krishnan and
Navneet Bung and
Sarveswara Rao Vangala and
Rajgopal Srinivasan and
Gopalakrishnan Bulusu and
Arijit Roy},
title = {\emph{De Novo} Structure-Based Drug Design Using Deep Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5100--5109},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01319},
doi = {10.1021/ACS.JCIM.1C01319},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KrishnanBVSBR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrivitskayaK22,
author = {Alexandra V. Krivitskaya and
Maria G. Khrenova},
title = {Interplay between the Enamine and Imine Forms of the Hydrolyzed Imipenem
in the Active Sites of Metallo-{\(\beta\)}-lactamases and in Water
Solution},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6519--6529},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00539},
doi = {10.1021/ACS.JCIM.2C00539},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KrivitskayaK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KumarV22,
author = {Amit Kumar and
Harish Vashisth},
title = {Role of Mutations in Differential Recognition of Viral {RNA} Molecules
by Peptides},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3381--3390},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00376},
doi = {10.1021/ACS.JCIM.2C00376},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KumarV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KurkiPBM22,
author = {Milla Kurki and
Antti Poso and
Piia Bartos and
Markus S. Miettinen},
title = {Structure of {POPC} Lipid Bilayers in OPLS3e Force Field},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6462--6474},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00395},
doi = {10.1021/ACS.JCIM.2C00395},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KurkiPBM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KurkinenLPP22,
author = {Sami T. Kurkinen and
Jukka V. Lehtonen and
Olli T. Pentik{\"{a}}inen and
Pekka A. Postila},
title = {Optimization of Cavity-Based Negative Images to Boost Docking Enrichment
in Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {1100--1112},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01145},
doi = {10.1021/ACS.JCIM.1C01145},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KurkinenLPP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KutznerKCNGGG22,
author = {Carsten Kutzner and
Christian Kniep and
Austin Cherian and
Ludvig Nordstrom and
Helmut Grubm{\"{u}}ller and
Bert L. de Groot and
Vytautas Gapsys},
title = {{GROMACS} in the Cloud: {A} Global Supercomputer to Speed Up Alchemical
Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1691--1711},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00044},
doi = {10.1021/ACS.JCIM.2C00044},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KutznerKCNGGG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KwonKCK22,
author = {Youngchun Kwon and
Sun Kim and
Youn{-}Suk Choi and
Seokho Kang},
title = {Generative Modeling to Predict Multiple Suitable Conditions for Chemical
Reactions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5952--5960},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01085},
doi = {10.1021/ACS.JCIM.2C01085},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KwonKCK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LabarreSPMPM22,
author = {Anne Labarre and
Julia K. Stille and
Mihai Burai Patrascu and
Andrew Martins and
Joshua Pottel and
Nicolas Moitessier},
title = {Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming
New Bonds{\unicode{9472}}Challenges and Opportunities},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {1061--1077},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00701},
doi = {10.1021/ACS.JCIM.1C00701},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LabarreSPMPM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LaiKW22,
author = {Thanh T. Lai and
David M. Kuntz and
Angela K. Wilson},
title = {Molecular Screening and Toxicity Estimation of 260, 000 Perfluoroalkyl
and Polyfluoroalkyl Substances (PFASs) through Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4569--4578},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00374},
doi = {10.1021/ACS.JCIM.2C00374},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LaiKW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LanLTZLYXW22,
author = {Dongming Lan and
Shu Li and
Wei Tang and
Zexin Zhao and
Mupeng Luo and
Shuguang Yuan and
Jun Xu and
Yonghua Wang},
title = {Glycerol is Released from a New Path in {MGL} Lipase Catalytic Process},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2248--2256},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00708},
doi = {10.1021/ACS.JCIM.1C00708},
timestamp = {Thu, 24 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LanLTZLYXW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LansfordBRJ22,
author = {Joshua L. Lansford and
Brian C. Barnes and
Betsy M. Rice and
Klavs F. Jensen},
title = {Building Chemical Property Models for Energetic Materials from Small
Datasets Using a Transfer Learning Approach},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5397--5410},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00841},
doi = {10.1021/ACS.JCIM.2C00841},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LansfordBRJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LaoDLLCTW22,
author = {Zenghui Lao and
Xuewei Dong and
Xianshi Liu and
Fangying Li and
Yujie Chen and
Yiming Tang and
Guanghong Wei},
title = {Insights into the Atomistic Mechanisms of Phosphorylation in Disrupting
Liquid-Liquid Phase Separation and Aggregation of the {FUS} Low-Complexity
Domain},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3227--3238},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00414},
doi = {10.1021/ACS.JCIM.2C00414},
timestamp = {Fri, 15 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LaoDLLCTW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LattiNP22,
author = {Sakari L{\"{a}}tti and
Sanna P. Niinivehmas and
Olli T. Pentik{\"{a}}inen},
title = {Sdfconf: {A} Novel, Flexible, and Robust Molecular Data Management
Tool},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {9--15},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01051},
doi = {10.1021/ACS.JCIM.1C01051},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LattiNP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LavegliaGSAR22,
author = {Vincenzo Laveglia and
Andrea Giachetti and
Davide Sala and
Claudia Andreini and
Antonio Rosato},
title = {Learning to Identify Physiological and Adventitious Metal-Binding
Sites in the Three-Dimensional Structures of Proteins by Following
the Hints of a Deep Neural Network},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {2951--2960},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00522},
doi = {10.1021/ACS.JCIM.2C00522},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LavegliaGSAR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LawanTSMC22,
author = {Narin Lawan and
Ruchanok Tinikul and
Panida Surawatanawong and
Adrian J. Mulholland and
Pimchai Chaiyen},
title = {{QM/MM} Molecular Modeling Reveals Mechanism Insights into Flavin
Peroxide Formation in Bacterial Luciferase},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {399--411},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01187},
doi = {10.1021/ACS.JCIM.1C01187},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LawanTSMC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeeM22,
author = {Myeonghun Lee and
Kyoungmin Min},
title = {{MGCVAE:} Multi-Objective Inverse Design via Molecular Graph Conditional
Variational Autoencoder},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {2943--2950},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00487},
doi = {10.1021/ACS.JCIM.2C00487},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LeeM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LegleiterTVMWTC22,
author = {Justin Legleiter and
Ravindra Thakkar and
Astrid Vel{\'{a}}squez{-}Silva and
Ingrid Miranda{-}Carvajal and
Susan Whitaker and
John Tomich and
Jeffrey Comer},
title = {Design of Peptides that Fold and Self-Assemble on Graphite},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4066--4082},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00419},
doi = {10.1021/ACS.JCIM.2C00419},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LegleiterTVMWTC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiDL22,
author = {Gen Li and
Qing{-}Qing Dai and
Guo{-}Bo Li},
title = {MeCOM: {A} Method for Comparing Three-Dimensional Metalloenzyme Active
Sites},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {730--739},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01335},
doi = {10.1021/ACS.JCIM.1C01335},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiDL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiJTWLTWL22,
author = {Dongping Li and
Kexin Jiang and
Dan Teng and
Zengrui Wu and
Weihua Li and
Yun Tang and
Rui Wang and
Guixia Liu},
title = {Discovery of New Estrogen-Related Receptor {\(\alpha\)} Agonists via
a Combination Strategy Based on Shape Screening and Ensemble Docking},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {486--497},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00662},
doi = {10.1021/ACS.JCIM.1C00662},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiJTWLTWL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiLCYYGGP22,
author = {Chuan Li and
Jiangting Liu and
Jianfang Chen and
Yuan Yuan and
Jin Yu and
Qiaolin Gou and
Yanzhi Guo and
Xuemei Pu},
title = {An Interpretable Convolutional Neural Network Framework for Analyzing
Molecular Dynamics Trajectories: a Case Study on Functional States
for G-Protein-Coupled Receptors},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1399--1410},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00085},
doi = {10.1021/ACS.JCIM.2C00085},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiLCYYGGP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiLG22,
author = {Mengrong Li and
Miaomiao Li and
Jingjing Guo},
title = {Molecular Mechanism of Ca\({}^{\mbox{2+}}\) in the Allosteric Regulation
of Human Parathyroid Hormone Receptor-1},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5110--5119},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00471},
doi = {10.1021/ACS.JCIM.1C00471},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiLG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiWSZYGWGP22,
author = {Chuan Li and
Chenghui Wang and
Ming Sun and
Yan Zeng and
Yuan Yuan and
Qiaolin Gou and
Guangchuan Wang and
Yanzhi Guo and
Xuemei Pu},
title = {Correlated {RNN} Framework to Quickly Generate Molecules with Desired
Properties for Energetic Materials in the Low Data Regime},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4873--4887},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00997},
doi = {10.1021/ACS.JCIM.2C00997},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiWSZYGWGP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiWYZHC22,
author = {Wenze Li and
Donghan Wang and
Zirui Yang and
Huijie Zhang and
Li Hong Hu and
Guanhua Chen},
title = {DeepNCI: {DFT} Noncovalent Interaction Correction with Transferable
Multimodal Three-Dimensional Convolutional Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5090--5099},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01305},
doi = {10.1021/ACS.JCIM.1C01305},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiWYZHC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiYZH22,
author = {Hao Li and
Yumeng Yan and
Xuejun Zhao and
Sheng{-}You Huang},
title = {Inclusion of Desolvation Energy into Protein-Protein Docking through
Atomic Contact Potentials},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {740--750},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01483},
doi = {10.1021/ACS.JCIM.1C01483},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiYZH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiZGW22,
author = {Wenqing Li and
Jiabin Zhang and
Li Guo and
Qiantao Wang},
title = {Importance of Three-Body Problems and Protein-Protein Interactions
in Proteolysis-Targeting Chimera Modeling: Insights from Molecular
Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {523--532},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01150},
doi = {10.1021/ACS.JCIM.1C01150},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiZGW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiZL22,
author = {Xiu Li and
Shiying Zhou and
Xubo Lin},
title = {Molecular View on the Impact of {DHA} Molecules on the Physical Properties
of a Model Cell Membrane},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2421--2431},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00074},
doi = {10.1021/ACS.JCIM.2C00074},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiZL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiZWBHW22,
author = {Qingyu Li and
Xiaochang Zhang and
Lianlian Wu and
Xiaochen Bo and
Song He and
Shengqi Wang},
title = {PLA-MoRe: {A} Protein-Ligand Binding Affinity Prediction Model via
Comprehensive Molecular Representations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4380--4390},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00960},
doi = {10.1021/ACS.JCIM.2C00960},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiZWBHW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiZXLZAZKZWYLJY22,
author = {Xiao Li and
Lun Zhang and
Jing Xu and
Chenyu Liu and
Xiaojian Zhang and
Amr Abbas Abdelmoneim and
Qian Zhang and
Jiaqi Ke and
Yingnan Zhang and
Lei Wang and
Fan Yang and
Cheng Luo and
Jia Jin and
Fei Ye},
title = {Identification, Synthesis, and Biological Evaluations of Potent Inhibitors
Targeting Type {I} Protein Arginine Methyltransferases},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {692--702},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01100},
doi = {10.1021/ACS.JCIM.1C01100},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiZXLZAZKZWYLJY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiZZLWY22,
author = {Yanjun Li and
Daohong Zhou and
Guangrong Zheng and
Xiaolin Li and
Dapeng Wu and
Yaxia Yuan},
title = {DyScore: {A} Boosting Scoring Method with Dynamic Properties for Identifying
True Binders and Nonbinders in Structure-Based Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5550--5567},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00926},
doi = {10.1021/ACS.JCIM.2C00926},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiZZLWY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LicariDT22,
author = {Giuseppe Licari and
Sepehr Dehghani{-}Ghahnaviyeh and
Emad Tajkhorshid},
title = {Membrane Mixer: {A} Toolkit for Efficient Shuffling of Lipids in Heterogeneous
Biological Membranes},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {986--996},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01388},
doi = {10.1021/ACS.JCIM.1C01388},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LicariDT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LimRHMGCC22,
author = {Katherine S. Lim and
Andrew G. Reidenbach and
Bruce K. Hua and
Jeremy W. Mason and
Christopher J. Gerry and
Paul A. Clemons and
Connor W. Coley},
title = {Machine Learning on DNA-Encoded Library Count Data Using an Uncertainty-Aware
Probabilistic Loss Function},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2316--2331},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00041},
doi = {10.1021/ACS.JCIM.2C00041},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LimRHMGCC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LimYMC22,
author = {Megan A. Lim and
Song Yang and
Huanghao Mai and
Alan C. Cheng},
title = {Exploring Deep Learning of Quantum Chemical Properties for Absorption,
Distribution, Metabolism, and Excretion Predictions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6336--6341},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00245},
doi = {10.1021/ACS.JCIM.2C00245},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LimYMC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinLL22,
author = {Eugene Lin and
Chieh{-}Hsin Lin and
Hsien Yuan Lane},
title = {De Novo Peptide and Protein Design Using Generative Adversarial Networks:
An Update},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {761--774},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01361},
doi = {10.1021/ACS.JCIM.1C01361},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LinLL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LitmanLR22,
author = {Jacob M. Litman and
Chengwen Liu and
Pengyu Y. Ren},
title = {Atomic Polarizabilities for Interactive Dipole Induction Models},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {79--87},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01307},
doi = {10.1021/ACS.JCIM.1C01307},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LitmanLR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuFCSC22,
author = {Han Liu and
Haohao Fu and
Christophe Chipot and
Xueguang Shao and
Wensheng Cai},
title = {Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable
Force Field Incorporating Solvent Effects},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3863--3873},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00678},
doi = {10.1021/ACS.JCIM.2C00678},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuFCSC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuFWX22,
author = {Xiang Liu and
Huitao Feng and
Jie Wu and
Kelin Xia},
title = {\emph{Hom}-Complex-Based Machine Learning {(HCML)} for the Prediction
of Protein-Protein Binding Affinity Changes upon Mutation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {3961--3969},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00580},
doi = {10.1021/ACS.JCIM.2C00580},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuFWX22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuKJWBS22,
author = {Cheng{-}Hao Liu and
Maksym Korablyov and
Stanislaw Jastrzebski and
Pawel Wlodarczyk{-}Pruszynski and
Yoshua Bengio and
Marwin H. S. Segler},
title = {RetroGNN: Fast Estimation of Synthesizability for Virtual Screening
and De Novo Design by Learning from Slow Retrosynthesis Software},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2293--2300},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01476},
doi = {10.1021/ACS.JCIM.1C01476},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuKJWBS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuLLWZ22,
author = {Wenlang Liu and
Zhenhao Liu and
Hao Liu and
Lance M. Westerhoff and
Zheng Zheng},
title = {Free Energy Calculations Using the Movable Type Method with Molecular
Dynamics Driven Protein-Ligand Sampling},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5645--5665},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00278},
doi = {10.1021/ACS.JCIM.2C00278},
timestamp = {Sun, 12 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuLLWZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuXMMSQP22,
author = {Shih{-}Hsien Liu and
Zhousheng Xiao and
Sambit K. Mishra and
Julie C. Mitchell and
Jeremy C. Smith and
L. Darryl Quarles and
Loukas Petridis},
title = {Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor
23 Signaling via In Silico Hot Spot Prediction and Molecular Docking
to {\(\alpha\)}-Klotho},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3627--3637},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00633},
doi = {10.1021/ACS.JCIM.2C00633},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuXMMSQP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuZ22,
author = {Xiaoting Liu and
Ji{-}Long Zhang},
title = {\emph{In Silico} Investigation on {KAR} Signaling Reveals the Significant
Dynamic Change of Its Receptor's Structure},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1933--1941},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00004},
doi = {10.1021/ACS.JCIM.2C00004},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuZRI22,
author = {Zhen Liu and
Tetiana Zubatiuk and
Adrian E. Roitberg and
Olexandr Isayev},
title = {Auto3D: Automatic Generation of the Low-Energy 3D Structures with
{ANI} Neural Network Potentials},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5373--5382},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00817},
doi = {10.1021/ACS.JCIM.2C00817},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuZRI22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LlanosESGTGM22,
author = {Manuel A. Llanos and
Nicolas Enrique and
Mar{\'{\i}}a L. Sbaraglini and
Federico M. Garofalo and
Alan Talevi and
Luciana Gavernet and
Pedro Mart{\'{\i}}n},
title = {Structure-Based Virtual Screening Identifies Novobiocin, Montelukast,
and Cinnarizine as {TRPV1} Modulators with Anticonvulsant Activity
\emph{In Vivo}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {3008--3022},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00312},
doi = {10.1021/ACS.JCIM.2C00312},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LlanosESGTGM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LlanosVMEFGM22,
author = {Manuel A. Llanos and
Clara Ventura and
Pedro Mart{\'{\i}}n and
Nicolas Enrique and
Juan I. Felice and
Luciana Gavernet and
Ver{\'{o}}nica Milesi},
title = {Novel Dimeric hHv1 Model and Structural Bioinformatic Analysis Reveal
an ATP-Binding Site Resulting in a Channel Activating Effect},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3200--3212},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01396},
doi = {10.1021/ACS.JCIM.1C01396},
timestamp = {Tue, 20 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LlanosVMEFGM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Lopez-BlancoDBC22,
author = {Jos{\'{e}} Ram{\'{o}}n L{\'{o}}pez{-}Blanco and
Yves Dehouck and
Ugo Bastolla and
Pablo Chac{\'{o}}n},
title = {Local Normal Mode Analysis for Fast Loop Conformational Sampling},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4561--4568},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00870},
doi = {10.1021/ACS.JCIM.2C00870},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Lopez-BlancoDBC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LopezDFPS22,
author = {Roberto L{\'{o}}pez and
Natalia D{\'{\i}}az and
Evelio Francisco and
{\'{A}}ngel Mart{\'{\i}}n Pend{\'{a}}s and
Dimas Su{\'{a}}rez},
title = {{QM/MM} Energy Decomposition Using the Interacting Quantum Atoms Approach},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1510--1524},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01372},
doi = {10.1021/ACS.JCIM.1C01372},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LopezDFPS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LouYWHLLLT22,
author = {Chaofeng Lou and
Hongbin Yang and
Jiye Wang and
Mengting Huang and
Weihua Li and
Guixia Liu and
Philip W. Lee and
Yun Tang},
title = {IDL-PPBopt: {A} Strategy for Prediction and Optimization of Human
Plasma Protein Binding of Compounds via an Interpretable Deep Learning
Method},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2788--2799},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00297},
doi = {10.1021/ACS.JCIM.2C00297},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LouYWHLLLT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LowCI22,
author = {Kaycee Low and
Michelle L. Coote and
Ekaterina I. Izgorodina},
title = {Explainable Solvation Free Energy Prediction Combining Graph Neural
Networks with Chemical Intuition},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5457--5470},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01013},
doi = {10.1021/ACS.JCIM.2C01013},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LowCI22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LuKUGQNH22,
author = {Huiyan Lu and
Yuji Komukai and
Koto Usami and
Yan Guo and
Xinyue Qiao and
Michiyoshi Nukaga and
Tyuji Hoshino},
title = {Computational and Crystallographic Analysis of Binding Structures
of Inhibitory Compounds for {HIV-1} RNase {H} Activity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6762--6774},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00537},
doi = {10.1021/ACS.JCIM.2C00537},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LuKUGQNH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LuWMGZ22,
author = {Cunxing Lu and
Xili Wan and
Xuhao Ma and
Xinjie Guan and
Aichun Zhu},
title = {Deep-Learning-Based End-to-End Predictions of CO\({}_{\mbox{2}}\)
Capture in Metal-Organic Frameworks},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3281--3290},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00092},
doi = {10.1021/ACS.JCIM.2C00092},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LuWMGZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LuZ22,
author = {Jieyu Lu and
Yingkai Zhang},
title = {Unified Deep Learning Model for Multitask Reaction Predictions with
Explanation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1376--1387},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01467},
doi = {10.1021/ACS.JCIM.1C01467},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LuZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Lucia-TamudoCAD22,
author = {Jes{\'{u}}s Lucia{-}Tamudo and
Gustavo C{\'{a}}rdenas and
Nuria Anguita{-}Ortiz and
Sergio D{\'{\i}}az{-}Tendero and
Juan J. Nogueira},
title = {Computation of Oxidation Potentials of Solvated Nucleobases by Static
and Dynamic Multilayer Approaches},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3365--3380},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00234},
doi = {10.1021/ACS.JCIM.2C00234},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Lucia-TamudoCAD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LukauskisSACTG22,
author = {Dominykas Lukauskis and
Marley L. Samways and
Simone Aureli and
Benjamin P. Cossins and
Richard D. Taylor and
Francesco Luigi Gervasio},
title = {Open Binding Pose Metadynamics: An Effective Approach for the Ranking
of Protein-Ligand Binding Poses},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6209--6216},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01142},
doi = {10.1021/ACS.JCIM.2C01142},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LukauskisSACTG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaZLJWLBJZW22,
author = {Wenjian Ma and
Shugang Zhang and
Zhen Li and
Mingjian Jiang and
Shuang Wang and
Weigang Lu and
Xiangpeng Bi and
Huasen Jiang and
Henggui Zhang and
Zhiqiang Wei},
title = {Enhancing Protein Function Prediction Performance by Utilizing AlphaFold-Predicted
Protein Structures},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4008--4017},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00885},
doi = {10.1021/ACS.JCIM.2C00885},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MaZLJWLBJZW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaZLLG22,
author = {Baocai Ma and
Zuoheng Zhang and
Yan Li and
Xubo Lin and
Ning Gu},
title = {Evaluation of Interactions between SARS-CoV-2 {RBD} and Full-Length
{ACE2} with Coarse-Grained Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {936--944},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01306},
doi = {10.1021/ACS.JCIM.1C01306},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MaZLLG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MadinBMFCS22,
author = {Owen Madin and
Simon Boothroyd and
Richard A. Messerly and
Josh Fass and
John D. Chodera and
Michael R. Shirts},
title = {Bayesian-Inference-Driven Model Parametrization and Model Selection
for 2CLJQ Fluid Models},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {874--889},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00829},
doi = {10.1021/ACS.JCIM.1C00829},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MadinBMFCS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MagalhaesRVMV22,
author = {Pedro R. Magalh{\~{a}}es and
Pedro B. P. S. Reis and
Diogo Vila{-}Vi{\c{c}}osa and
Miguel Machuqueiro and
Bruno L. Victor},
title = {Optimization of an \emph{in Silico} Protocol Using Probe Permeabilities
to Identify Membrane Pan-Assay Interference Compounds},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {3034--3042},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00372},
doi = {10.1021/ACS.JCIM.2C00372},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MagalhaesRVMV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MahdizadehPCCE22,
author = {Sayyed Jalil Mahdizadeh and
Emil P{\aa}lsson and
Antonio Carlesso and
Eric Chevet and
Leif A. Eriksson},
title = {{QM/MM} Well-Tempered Metadynamics Study of the Mechanism of {XBP1}
mRNA Cleavage by Inositol Requiring Enzyme 1{\(\alpha\)} RNase},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4247--4260},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00735},
doi = {10.1021/ACS.JCIM.2C00735},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MahdizadehPCCE22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MahmoudMLL22,
author = {Amr H. Mahmoud and
Matthew Masters and
Soo Jung Lee and
Markus A. Lill},
title = {Accurate Sampling of Macromolecular Conformations Using Adaptive Deep
Learning and Coarse-Grained Representation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1602--1617},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01438},
doi = {10.1021/ACS.JCIM.1C01438},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MahmoudMLL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MakuratCR22,
author = {Samanta Makurat and
Zoe Cournia and
Janusz Rak},
title = {Inactive-to-Active Transition of Human Thymidine Kinase 1 Revealed
by Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {142--149},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01157},
doi = {10.1021/ACS.JCIM.1C01157},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MakuratCR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaltarolloSLCFP22,
author = {Vinicius Gon{\c{c}}alves Maltarollo and
Ekaterina Shevchenko and
Igor Daniel de Miranda Lima and
Elio A. Cino and
Glaucio Monteiro Ferreira and
Antti Poso and
Thales Kronenberger},
title = {Do Go Chasing Waterfalls: Enoyl Reductase (FabI) in Complex with Inhibitors
Stabilizes the Tetrameric Structure and Opens Water Channels},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5746--5761},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01178},
doi = {10.1021/ACS.JCIM.2C01178},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MaltarolloSLCFP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ManHW22,
author = {Viet Hoang Man and
Xibing He and
Junmei Wang},
title = {Stable Cavitation Interferes with A{\(\beta\)}\({}_{\mbox{16-22}}\)
Oligomerization},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3885--3895},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00764},
doi = {10.1021/ACS.JCIM.2C00764},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ManHW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ManivelMYC22,
author = {Perumal Manivel and
Parthiban Marimuthu and
Sun Yu and
Xiumin Chen},
title = {Multispectroscopic and Computational Investigations on the Binding
Mechanism of Dicaffeoylquinic Acids with Ovalbumin},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6133--6147},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01011},
doi = {10.1021/ACS.JCIM.2C01011},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ManivelMYC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MardianingrumHR22,
author = {Richa Mardianingrum and
Maywan Hariono and
Ruswanto Ruswanto and
Muhammad Yusuf and
Muchtaridi Muchtaridi},
title = {Synthesis, Anticancer Activity, Structure-Activity Relationship, and
Molecular Modeling Studies of {\(\alpha\)}-Mangostin Derivatives as
hER{\(\alpha\)} Inhibitor},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5305--5316},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00926},
doi = {10.1021/ACS.JCIM.1C00926},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MardianingrumHR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartiAAAT22,
author = {Didac Mart{\'{\i}} and
Carlos Alem{\'{a}}n and
Jon Ainsley and
Oscar Ahumada and
Juan Torras},
title = {IgG1-b12-HIV-gp120 Interface in Solution: {A} Computational Study},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {359--371},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01143},
doi = {10.1021/ACS.JCIM.1C01143},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MartiAAAT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinezGG22,
author = {Diego Moreno Martinez and
Dominique Guillaumont and
Philippe Guilbaud},
title = {Force Field Parameterization of Actinyl Molecular Cations Using the
12-6-4 Model},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2432--2445},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00153},
doi = {10.1021/ACS.JCIM.2C00153},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MartinezGG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinezSSRRCPP22,
author = {Mar{\'{\i}}a Jimena Mart{\'{\i}}nez and
Mar{\'{\i}}a Virginia Sabando and
Axel J. Soto and
Carlos Roca and
Carlos Requena{-}Triguero and
Nuria E. Campillo and
Juan A. P{\'{a}}ez and
Ignacio Ponzoni},
title = {Multitask Deep Neural Networks for Ames Mutagenicity Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6342--6351},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00532},
doi = {10.1021/ACS.JCIM.2C00532},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MartinezSSRRCPP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MayolDATM22,
author = {Gonzalo F. Mayol and
Lucas A. Defelipe and
Juan Pablo Arcon and
Adrian Gustavo Turjanski and
Marcelo A. Marti},
title = {Solvent Sites Improve Docking Performance of Protein-Protein Complexes
and Protein-Protein Interface-Targeted Drugs},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3577--3588},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00264},
doi = {10.1021/ACS.JCIM.2C00264},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MayolDATM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/McNuttK22,
author = {Andrew T. McNutt and
David Ryan Koes},
title = {Improving \emph{{\(\Delta\)}{\(\Delta\)}G} Predictions with a Multitask
Convolutional Siamese Network},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1819--1829},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01497},
doi = {10.1021/ACS.JCIM.1C01497},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/McNuttK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MeixnerZMSZA22,
author = {Maximilian Meixner and
Martin Zachmann and
Sebastian Metzler and
Jonathan Scheerer and
Martin Zacharias and
Iris Antes},
title = {Dynamic Docking of Macrocycles in Bound and Unbound Protein Structures
with DynaDock},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3426--3441},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00436},
doi = {10.1021/ACS.JCIM.2C00436},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MeixnerZMSZA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MelgePPKM22,
author = {Anu R. Melge and
Shraddha Parate and
Keechilat Pavithran and
Manzoor Koyakutty and
C. Gopi Mohan},
title = {Discovery of Anticancer Hybrid Molecules by Supervised Machine Learning
Models and \emph{in Vitro} Validation in Drug Resistant Chronic Myeloid
Leukemia Cells},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {1126--1146},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01554},
doi = {10.1021/ACS.JCIM.1C01554},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MelgePPKM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MendoncaCLQS22,
author = {Jo{\~{a}}o Paulo Almeida de Mendon{\c{c}}a and
Felipe V. Calderan and
Tuanan C. Louren{\c{c}}o and
Marcos G. Quiles and
Juarez L. F. Da Silva},
title = {Theoretical Framework Based on Molecular Dynamics and Data Mining
Analyses for the Study of Potential Energy Surfaces of Finite-Size
Particles},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5503--5512},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00957},
doi = {10.1021/ACS.JCIM.2C00957},
timestamp = {Wed, 28 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MendoncaCLQS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MenezesP22,
author = {Filipe Menezes and
Grzegorz M. Popowicz},
title = {\emph{ULYSSES}: An Efficient and Easy to Use Semiempirical Library
for {C++}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3685--3694},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00757},
doi = {10.1021/ACS.JCIM.2C00757},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MenezesP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MercadoBE22,
author = {Roc{\'{\i}}o Mercado and
Esben Jannik Bjerrum and
Ola Engkvist},
title = {Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2093--2100},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00777},
doi = {10.1021/ACS.JCIM.1C00777},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MercadoBE22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MeredithSS22,
author = {Reagan J. Meredith and
Luke Sernau and
Anthony S. Serianni},
title = {\emph{MA'AT}: {A} Web-Based Application to Determine Rotamer Population
Distributions in Solution from Nuclear Magnetic Resonance Spin-Coupling
Constants},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3135--3141},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01166},
doi = {10.1021/ACS.JCIM.1C01166},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MeredithSS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MillsGBYL22,
author = {Alexis W. Mills and
Joshua J. Goings and
David Beck and
Chao Yang and
Xiaosong Li},
title = {Exploring Potential Energy Surfaces Using Reinforcement Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3169--3179},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00373},
doi = {10.1021/ACS.JCIM.2C00373},
timestamp = {Wed, 08 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MillsGBYL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MitusinskaBMG22,
author = {Karolina Mitusinska and
Maria Bz{\'{o}}wka and
Tomasz Magdziarz and
Artur G{\'{o}}ra},
title = {Geometry-Based versus Small-Molecule Tracking Method for Tunnel Identification:
Benefits and Pitfalls},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6803--6811},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00985},
doi = {10.1021/ACS.JCIM.2C00985},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MitusinskaBMG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MolinaAM22,
author = {Christophe Molina and
Lilia Ait{-}Ouarab and
Herv{\'{e}} Minoux},
title = {Isometric Stratified Ensembles: {A} Partial and Incremental Adaptive
Applicability Domain and Consensus-Based Classification Strategy for
Highly Imbalanced Data Sets with Application to Colloidal Aggregation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1849--1862},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00293},
doi = {10.1021/ACS.JCIM.2C00293},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MolinaAM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MondalGB22,
author = {Souvik Mondal and
Krishna Prasad Ghanta and
Sanjoy Bandyopadhyay},
title = {Dynamic Heterogeneity at the Interface of an Intrinsically Disordered
Peptide},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1942--1955},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00019},
doi = {10.1021/ACS.JCIM.2C00019},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MondalGB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MonteleoneFTSBH22,
author = {Stefania Monteleone and
Dmitri G. Fedorov and
Andrea Townsend{-}Nicholson and
Michelle Southey and
Michael Bodkin and
Alexander Heifetz},
title = {Hotspot Identification and Drug Design of Protein-Protein Interaction
Modulators Using the Fragment Molecular Orbital Method},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3784--3799},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00457},
doi = {10.1021/ACS.JCIM.2C00457},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MonteleoneFTSBH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Montes-CamposCB22,
author = {Hadri{\'{a}}n Montes{-}Campos and
Jes{\'{u}}s Carrete and
Sebastian Bichelmaier and
Luis M. Varela and
Georg K. H. Madsen},
title = {A Differentiable Neural-Network Force Field for Ionic Liquids},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {88--101},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01380},
doi = {10.1021/ACS.JCIM.1C01380},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Montes-CamposCB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoraesPLLQDS22,
author = {Alex S. Moraes and
Gabriel A. Pinheiro and
Tuanan C. Louren{\c{c}}o and
Mauro C. Lopes and
Marcos G. Quiles and
Luis Gustavo Dias and
Juarez L. F. Da Silva},
title = {Screening of the Role of the Chemical Structure in the Electrochemical
Stability Window of Ionic Liquids: {DFT} Calculations Combined with
Data Mining},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4702--4712},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00748},
doi = {10.1021/ACS.JCIM.2C00748},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MoraesPLLQDS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MorereHMJDBMB22,
author = {Jeremy Morere and
C{\'{e}}cilia Hognon and
Tom Miclot and
Tao Jiang and
Elise Dumont and
Giampaolo Barone and
Antonio Monari and
Emmanuelle Bignon},
title = {How Fragile We Are: Influence of Stimulator of Interferon Genes {(STING)}
Variants on Pathogen Recognition and Immune Response Efficiency},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {3096--3106},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00315},
doi = {10.1021/ACS.JCIM.2C00315},
timestamp = {Thu, 30 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MorereHMJDBMB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoretGKS22,
author = {Michael Moret and
Francesca Grisoni and
Paul Katzberger and
Gisbert Schneider},
title = {Perplexity-Based Molecule Ranking and Bias Estimation of Chemical
Language Models},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1199--1206},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00079},
doi = {10.1021/ACS.JCIM.2C00079},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MoretGKS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoritaMK22,
author = {Katsuhisa Morita and
Tadahaya Mizuno and
Hiroyuki Kusuhara},
title = {Investigation of a Data Split Strategy Involving the Time Axis in
Adverse Event Prediction Using Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {3982--3992},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00765},
doi = {10.1021/ACS.JCIM.2C00765},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MoritaMK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Morningstar-Kywi22,
author = {Noam Morningstar{-}Kywi and
Kaichen Wang and
Thomas R. Asbell and
Zhaohui Wang and
Jason B. Giles and
Jiawei Lai and
Dab Brill and
Brian T. Sutch and
Ian S. Haworth},
title = {Prediction of Water Distributions and Displacement at Protein-Ligand
Interfaces},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1489--1497},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01266},
doi = {10.1021/ACS.JCIM.1C01266},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Morningstar-Kywi22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MorrisSSCC22,
author = {Connor J. Morris and
Jacob A. Stern and
Brenden Stark and
Max Christopherson and
Dennis Della Corte},
title = {MILCDock: Machine Learning Enhanced Consensus Docking for Virtual
Screening in Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5342--5350},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00705},
doi = {10.1021/ACS.JCIM.2C00705},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MorrisSSCC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MottinSMONSAUPM22,
author = {Melina Mottin and
Bruna Katiele de Paula Sousa and
Nathalya Cristina de Moraes Roso Mesquita and
Ketllyn Irene Zagato de Oliveira and
Gabriela Dias Noske and
Geraldo Rodrigues Sartori and
Aline Albuquerque and
Fabio Urbina and
Ana C. Puhl and
Jos{\'{e}} Te{\'{o}}filo Moreira{-}Filho and
Guilherme E. Souza and
Rafael V. C. Guido and
Eugene N. Muratov and
Bruno Junior Neves and
Jo{\~{a}}o Herminio Martins Da Silva and
Alex E. Clark and
Jair L. Siqueira{-}Neto and
Alexander L. Perryman and
Glaucius Oliva and
Sean Ekins and
Carolina Horta Andrade},
title = {Discovery of New Zika Protease and Polymerase Inhibitors through the
Open Science Collaboration Project OpenZika},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6825--6843},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00596},
doi = {10.1021/ACS.JCIM.2C00596},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MottinSMONSAUPM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MouPLSWLZ22,
author = {Minjie Mou and
Ziqi Pan and
Mingkun Lu and
Huaicheng Sun and
Yunxia Wang and
Yongchao Luo and
Feng Zhu},
title = {Application of Machine Learning in Spatial Proteomics},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5875--5895},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01161},
doi = {10.1021/ACS.JCIM.2C01161},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MouPLSWLZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoutoussamyKRGC22,
author = {Emmanuel E. Moutoussamy and
Hanif M. Khan and
Mary F. Roberts and
Anne Gershenson and
Christophe Chipot and
Nathalie Reuter},
title = {Standard Binding Free Energy and Membrane Desorption Mechanism for
a Phospholipase {C}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6602--6613},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01543},
doi = {10.1021/ACS.JCIM.1C01543},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MoutoussamyKRGC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MozumderBS22,
author = {Sukanya Mozumder and
Aritra Bej and
Jayati Sengupta},
title = {Ligand-Dependent Modulation of the Dynamics of Intracellular Loops
Dictates Functional Selectivity of 5-HT\({}_{\mbox{2A}}\)R},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2522--2537},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00118},
doi = {10.1021/ACS.JCIM.2C00118},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MozumderBS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MrazikovaKMAS22,
author = {Klaudia Mr{\'{a}}zikov{\'{a}} and
Holger Kruse and
Vojtech Ml{\'{y}}nsk{\'{y}} and
Pascal Auffinger and
Jir{\'{\i}} Sponer},
title = {Multiscale Modeling of Phosphate{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}{\(\pi\)}
Contacts in {RNA} U-Turns Exposes Differences between Quantum-Chemical
and {AMBER} Force Field Descriptions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6182--6200},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01064},
doi = {10.1021/ACS.JCIM.2C01064},
timestamp = {Fri, 10 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MrazikovaKMAS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MuraruMNI22,
author = {Sorin Muraru and
Sebastian Muraru and
Florentin Romeo Nitu and
Mariana Ionita},
title = {Recent Efforts and Milestones for Simulating Nucleic Acid {FRET} Experiments
through Computational Methods},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {232--239},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00957},
doi = {10.1021/ACS.JCIM.1C00957},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MuraruMNI22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NandiBJVB22,
author = {Surajit Nandi and
Jonas Busk and
Peter Bj{\o}rn J{\o}rgensen and
Tejs Vegge and
Arghya Bhowmik},
title = {Cheap Turns Superior: {A} Linear Regression-Based Correction Method
to Reaction Energy from the {DFT}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4727--4735},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00760},
doi = {10.1021/ACS.JCIM.2C00760},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NandiBJVB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Naseem-KhanBLMC22,
author = {Sehr Naseem{-}Khan and
Madison B. Berger and
Emmett M. Leddin and
Yazdan Maghsoud and
G. Andr{\'{e}}s Cisneros},
title = {Impact of Remdesivir Incorporation along the Primer Strand on SARS-CoV-2
RNA-Dependent {RNA} Polymerase},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2456--2465},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00201},
doi = {10.1021/ACS.JCIM.2C00201},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Naseem-KhanBLMC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NemethMJ22,
author = {Luk{\'{a}}cs J. N{\'{e}}meth and
Tam{\'{a}}s A. Martinek and
Bal{\'{a}}zs J{\'{o}}j{\'{a}}rt},
title = {Tilted State Population of Antimicrobial Peptide PGLa Is Coupled to
the Transmembrane Potential},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4963--4969},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00667},
doi = {10.1021/ACS.JCIM.2C00667},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NemethMJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NetoVAF22,
author = {Jos{\'{e}} X. Lima Neto and
Davi S. Vieira and
Jones de Andrade and
Umberto Laino Fulco},
title = {Exploring the Spike-hACE 2 Residue-Residue Interaction in Human Coronaviruses
SARS-CoV-2, SARS-CoV, and HCoV-NL63},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2857--2868},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01544},
doi = {10.1021/ACS.JCIM.1C01544},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NetoVAF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NeumannAANM22,
author = {Alexander Neumann and
Isaac Attah and
Haneen Al{-}Hroub and
Vigneshwaran Namasivayam and
Christa E. M{\"{u}}ller},
title = {Discovery of P2Y\({}_{\mbox{2}}\) Receptor Antagonist Scaffolds through
Virtual High-Throughput Screening},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1538--1549},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01235},
doi = {10.1021/ACS.JCIM.1C01235},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NeumannAANM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NevesFR22,
author = {Rui P. P. Neves and
Pedro Alexandrino Fernandes and
Maria Jo{\~{a}}o Ramos},
title = {Role of Enzyme and Active Site Conformational Dynamics in the Catalysis
by {\(\alpha\)}-Amylase Explored with {QM/MM} Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3638--3650},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00691},
doi = {10.1021/ACS.JCIM.2C00691},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NevesFR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NgoDMNH22,
author = {Thi Chinh Ngo and
Duy Quang Dao and
Tam Van{-}Thanh Mai and
Thi Le Anh Nguyen and
Lam Kim Huynh},
title = {On The Radical Scavenging and {DNA} Repairing Activities by Natural
Oxygenated Diterpenoids: Theoretical Insights},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2365--2377},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01428},
doi = {10.1021/ACS.JCIM.1C01428},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NgoDMNH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Nguyen-VoTNDCN22,
author = {Thanh{-}Hoang Nguyen{-}Vo and
Quang H. Trinh and
Loc Nguyen and
Trang T. T. Do and
Matthew Chin Heng Chua and
Binh P. Nguyen},
title = {Predicting Antimalarial Activity in Natural Products Using Pretrained
Bidirectional Encoder Representations from Transformers},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5050--5058},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00584},
doi = {10.1021/ACS.JCIM.1C00584},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Nguyen-VoTNDCN22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Nguyen-VoTNNNNN22,
author = {Thanh{-}Hoang Nguyen{-}Vo and
Quang H. Trinh and
Loc Nguyen and
Phuong{-}Uyen Nguyen{-}Hoang and
Thien{-}Ngan Nguyen and
Dung T. Nguyen and
Binh P. Nguyen and
Ly Le},
title = {iCYP-MFE: Identifying Human Cytochrome {P450} Inhibitors Using Multitask
Learning and Molecular Fingerprint-Embedded Encoding},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5059--5068},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00628},
doi = {10.1021/ACS.JCIM.1C00628},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Nguyen-VoTNNNNN22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NguyenNTNNLN22,
author = {Loc Nguyen and
Thanh{-}Hoang Nguyen{-}Vo and
Quang H. Trinh and
Bach Hoai Nguyen and
Phuong{-}Uyen Nguyen{-}Hoang and
Ly Le and
Binh P. Nguyen},
title = {iANP-EC: Identifying Anticancer Natural Products Using Ensemble Learning
Incorporated with Evolutionary Computation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5080--5089},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00920},
doi = {10.1021/ACS.JCIM.1C00920},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NguyenNTNNLN22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NicoliDGGP22,
author = {Alessandro Nicoli and
Andreas Dunkel and
Toni Giorgino and
Chris de Graaf and
Antonella Di Pizio},
title = {Classification Model for the Second Extracellular Loop of Class {A}
GPCRs},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {511--522},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01056},
doi = {10.1021/ACS.JCIM.1C01056},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NicoliDGGP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NieLLYF22,
author = {Wan Nie and
Deguang Liu and
Shuaicheng Li and
Haizhu Yu and
Yao Fu},
title = {Nucleophilicity Prediction Using Graph Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4319--4328},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00696},
doi = {10.1021/ACS.JCIM.2C00696},
timestamp = {Fri, 21 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NieLLYF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NnyigideNLH22,
author = {Osita Sunday Nnyigide and
Tochukwu Olunna Nnyigide and
Sun{-}Gu Lee and
Kyu Hyun},
title = {Protein Repair and Analysis Server: {A} Web Server to Repair {PDB}
Structures, Add Missing Heavy Atoms and Hydrogen Atoms, and Assign
Secondary Structures by Amide Interactions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4232--4246},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00571},
doi = {10.1021/ACS.JCIM.2C00571},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NnyigideNLH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NoguchiI22,
author = {Satoshi Noguchi and
Junya Inoue},
title = {Exploration of Chemical Space Guided by PixelCNN for Fragment-Based
De Novo Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5988--6001},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01345},
doi = {10.1021/ACS.JCIM.2C01345},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NoguchiI22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NugmanovDGW22,
author = {Ramil I. Nugmanov and
Natalia Dyubankova and
Andrey Gedich and
J{\"{o}}rg Kurt Wegner},
title = {Bidirectional Graphormer for Reactivity Understanding: Neural Network
Trained to Reaction Atom-to-Atom Mapping Task},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3307--3315},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00344},
doi = {10.1021/ACS.JCIM.2C00344},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NugmanovDGW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OgrizekJVP22,
author = {Mitja Ogrizek and
Matej Janezic and
Katja Valjavec and
Andrej Perdih},
title = {Catalytic Mechanism of {ATP} Hydrolysis in the ATPase Domain of Human
{DNA} Topoisomerase II{\(\alpha\)}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3896--3909},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00303},
doi = {10.1021/ACS.JCIM.2C00303},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OgrizekJVP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OkadaBY22,
author = {Kiyoshiro Okada and
Paul E. Brumby and
Kenji Yasuoka},
title = {An Efficient Random Number Generation Method for Molecular Simulation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {71--78},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01206},
doi = {10.1021/ACS.JCIM.1C01206},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OkadaBY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OliveiraM22,
author = {Nuno F. B. Oliveira and
Miguel Machuqueiro},
title = {Novel US-CpHMD Protocol to Study the Protonation-Dependent Mechanism
of the {ATP/ADP} Carrier},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2550--2560},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00233},
doi = {10.1021/ACS.JCIM.2C00233},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OliveiraM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OliveiraSQ22,
author = {Andr{\'{e}} F. Oliveira and
Juarez L. F. Da Silva and
Marcos G. Quiles},
title = {Molecular Property Prediction and Molecular Design Using a Supervised
Grammar Variational Autoencoder},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {817--828},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01573},
doi = {10.1021/ACS.JCIM.1C01573},
timestamp = {Wed, 27 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OliveiraSQ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OrmazabalPP22,
author = {Agust{\'{\i}}n Ormaz{\'{a}}bal and
Gustavo Pierdominici{-}Sottile and
Juliana Palma},
title = {Recognition and Binding of RsmE to an {AGGAC} Motif of RsmZ: Insights
from Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6614--6627},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00037},
doi = {10.1021/ACS.JCIM.2C00037},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OrmazabalPP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OrrSWM22,
author = {Asuka A. Orr and
Suliman Sharif and
Junmei Wang and
Alexander D. MacKerell Jr.},
title = {Preserving the Integrity of Empirical Force Fields},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3825--3831},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00615},
doi = {10.1021/ACS.JCIM.2C00615},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OrrSWM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OshimaS22,
author = {Hiraku Oshima and
Yuji Sugita},
title = {Modified Hamiltonian in {FEP} Calculations for Reducing the Computational
Cost of Electrostatic Interactions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2846--2856},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01532},
doi = {10.1021/ACS.JCIM.1C01532},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OshimaS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OtovicNKM22,
author = {Erik Otovic and
Marko Njirjak and
Daniela Kalafatovic and
Goran Mausa},
title = {Sequential Properties Representation Scheme for Recurrent Neural Network-Based
Prediction of Therapeutic Peptides},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {2961--2972},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00526},
doi = {10.1021/ACS.JCIM.2C00526},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OtovicNKM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OuZXX22,
author = {Xiujuan Ou and
Yi Zhang and
Yiduo Xiong and
Yi Xiao},
title = {Advances in {RNA} 3D Structure Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5862--5874},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00939},
doi = {10.1021/ACS.JCIM.2C00939},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OuZXX22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PakamwongTKPKPK22,
author = {Bongkochawan Pakamwong and
Paptawan Thongdee and
Bundit Kamsri and
Naruedon Phusi and
Pharit Kamsri and
Auradee Punkvang and
Sombat Ketrat and
Patchreenart Saparpakorn and
Supa Hannongbua and
Kanchiyaphat Ariyachaokun and
Khomson Suttisintong and
Sanya Sureram and
Prasat Kittakoop and
Poonpilas Hongmanee and
Pitak Santanirand and
James Spencer and
Adrian J. Mulholland and
Pornpan Pungpo},
title = {Identification of Potent {DNA} Gyrase Inhibitors Active against \emph{Mycobacterium
tuberculosis}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1680--1690},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01390},
doi = {10.1021/ACS.JCIM.1C01390},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PakamwongTKPKPK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PalazzottiFSMBA22,
author = {Deborah Palazzotti and
Martina Fiorelli and
Stefano Sabatini and
Serena Massari and
Maria Letizia Barreca and
Andrea Astolfi},
title = {Q-raKtion: {A} Semiautomated {KNIME} Workflow for Bioactivity Data
Points Curation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6309--6315},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01199},
doi = {10.1021/ACS.JCIM.2C01199},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PalazzottiFSMBA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Palermo22,
author = {Giulia Palermo},
title = {Celebrating Women of Color in Computational Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3133--3134},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00663},
doi = {10.1021/ACS.JCIM.2C00663},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Palermo22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Palermo22a,
author = {Giulia Palermo},
title = {Celebrating the Next Generation of Women in Computational Chemistry
to Increase Diversity, Equity, Inclusion, and Respect},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4292--4293},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01038},
doi = {10.1021/ACS.JCIM.2C01038},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Palermo22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PanQJCWXWL22,
author = {Deng Pan and
Lijun Quan and
Zhi Jin and
Taoning Chen and
Xuejiao Wang and
Jingxin Xie and
Tingfang Wu and
Qiang Lyu},
title = {Multisource Attention-Mechanism-Based Encoder-Decoder Model for Predicting
Drug-Drug Interaction Events},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6258--6270},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01112},
doi = {10.1021/ACS.JCIM.2C01112},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PanQJCWXWL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PanWZWLJZ22,
author = {Xiaolin Pan and
Hao Wang and
Yueqing Zhang and
Xingyu Wang and
Cuiyu Li and
Changge Ji and
John Z. H. Zhang},
title = {AA-Score: a New Scoring Function Based on Amino Acid-Specific Interaction
for Molecular Docking},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2499--2509},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01537},
doi = {10.1021/ACS.JCIM.1C01537},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PanWZWLJZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PariseCPLM22,
author = {Angela Parise and
Giada Ciardullo and
Mario Prejan{\`{o}} and
Aur{\'{e}}lien de la Lande and
Tiziana Marino},
title = {On the Recognition of Natural Substrate {CTP} and Endogenous Inhibitor
ddhCTP of SARS-CoV-2 RNA-Dependent {RNA} Polymerase: {A} Molecular
Dynamics Study},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4916--4927},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01002},
doi = {10.1021/ACS.JCIM.2C01002},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PariseCPLM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ParkKCK22,
author = {Hyunsoo Park and
Yeonghun Kang and
Wonyoung Choe and
Jihan Kim},
title = {Mining Insights on Metal-Organic Framework Synthesis from Scientific
Literature Texts},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1190--1198},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01297},
doi = {10.1021/ACS.JCIM.1C01297},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ParkKCK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ParkS22,
author = {Sangwoo Park and
Chaok Seok},
title = {GalaxyWater-CNN: Prediction of Water Positions on the Protein Structure
by a 3D-Convolutional Neural Network},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3157--3168},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00306},
doi = {10.1021/ACS.JCIM.2C00306},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ParkS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ParkSLKP22,
author = {Junhui Park and
Gaeun Sung and
Seunghyun Lee and
Seungho Kang and
Chunkyun Park},
title = {{ACGCN:} Graph Convolutional Networks for Activity Cliff Prediction
between Matched Molecular Pairs},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2341--2351},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00327},
doi = {10.1021/ACS.JCIM.2C00327},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ParkSLKP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PatelHPYB22,
author = {Dharmeshkumar Patel and
Stephanie L. Haag and
Jagdish Suresh Patel and
F. Marty Ytreberg and
Matthew T. Bernards},
title = {Paired Simulations and Experimental Investigations into the Calcium-Dependent
Conformation of Albumin},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1282--1293},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01104},
doi = {10.1021/ACS.JCIM.1C01104},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PatelHPYB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PaulBDP22,
author = {Rabindranath Paul and
Siddhartha Bera and
Madhusmita Devi and
Sandip Paul},
title = {Inhibition of A{\(\beta\)}\({}_{\mbox{16-22}}\) Peptide Aggregation
by Small Molecules and Their Permeation through {POPC} Lipid Bilayer:
Insight from Molecular Dynamics Simulation Study},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5193--5207},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01366},
doi = {10.1021/ACS.JCIM.1C01366},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PaulBDP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PavanMBSM22,
author = {Matteo Pavan and
Silvia Menin and
Davide Bassani and
Mattia Sturlese and
Stefano Moro},
title = {Qualitative Estimation of Protein-Ligand Complex Stability through
Thermal Titration Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5715--5728},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00995},
doi = {10.1021/ACS.JCIM.2C00995},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PavanMBSM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PayneCW22,
author = {Rachel T. Payne and
Silvia Crivelli and
Masakatsu Watanabe},
title = {All-Atom Simulations Uncover Structural and Dynamical Properties of
{STING} Proteins in the Membrane System},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4486--4499},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00595},
doi = {10.1021/ACS.JCIM.2C00595},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PayneCW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Penaloza-AmionR22,
author = {Montserrat Penaloza{-}Amion and
Celso R. C. R{\^{e}}go and
Wolfgang Wenzel},
title = {Local Electronic Charge Transfer in the Helical Induction of Cis-Transoid
Poly(4-carboxyphenyl)acetylene by Chiral Amines},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {544--552},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01347},
doi = {10.1021/ACS.JCIM.1C01347},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Penaloza-AmionR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PennerGSMSR22,
author = {Patrick Penner and
Wolfgang Guba and
Robert Schmidt and
Agnes Meyder and
Martin Stahl and
Matthias Rarey},
title = {The Torsion Library: Semiautomated Improvement of Torsion Rules with
SMARTScompare},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1644--1653},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00043},
doi = {10.1021/ACS.JCIM.2C00043},
timestamp = {Thu, 16 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PennerGSMSR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PenneruSK22,
author = {Sree Kavya Penneru and
Moumita Saharay and
Marimuthu Krishnan},
title = {CelS-Catalyzed Processive Cellulose Degradation and Cellobiose Extraction
for the Production of Bioethanol},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6628--6638},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00239},
doi = {10.1021/ACS.JCIM.2C00239},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PenneruSK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PetrovicSBLBHLW22,
author = {Dusan Petrovic and
James S. Scott and
Michael S. Bodnarchuk and
Olivier Lorthioir and
Scott Boyd and
George M. Hughes and
Jordan Lane and
Allan Wu and
David Hargreaves and
James Robinson and
Jens Sadowski},
title = {Virtual Screening in the Cloud Identifies Potent and Selective {ROS1}
Kinase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3832--3843},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00644},
doi = {10.1021/ACS.JCIM.2C00644},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PetrovicSBLBHLW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PicarazziZPCRYB22,
author = {Francesca Picarazzi and
Marika Zuanon and
Gaia Pasqualetto and
Silvia Cammarone and
Isabella Romeo and
Mark T. Young and
Andrea Brancale and
Marcella Bassetto and
Mattia Mori},
title = {Identification of Small Molecular Chaperones Binding {P23H} Mutant
Opsin through an In Silico Structure-Based Approach},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5794--5805},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01040},
doi = {10.1021/ACS.JCIM.2C01040},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PicarazziZPCRYB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PinheiroSQ22,
author = {Gabriel A. Pinheiro and
Juarez L. F. Da Silva and
Marcos G. Quiles},
title = {{SMICLR:} Contrastive Learning on Multiple Molecular Representations
for Semisupervised and Unsupervised Representation Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {3948--3960},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00521},
doi = {10.1021/ACS.JCIM.2C00521},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PinheiroSQ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PogozhevaAKHCGP22,
author = {Irina D. Pogozheva and
Grant A. Armstrong and
Lingyang Kong and
Timothy J. Hartnagel and
Carly A. Carpino and
Stephen E. Gee and
Danielle M. Picarello and
Amanda S. Rubin and
Jumin Lee and
Soohyung Park and
Andrei L. Lomize and
Wonpil Im},
title = {Comparative Molecular Dynamics Simulation Studies of Realistic Eukaryotic,
Prokaryotic, and Archaeal Membranes},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {1036--1051},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01514},
doi = {10.1021/ACS.JCIM.1C01514},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PogozhevaAKHCGP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PokhrelSBC22,
author = {Rudramani Pokhrel and
Rojesh Shakya and
Prabin Baral and
Prem Chapagain},
title = {Molecular Modeling and Simulation of the Peptidoglycan Layer of Gram-Positive
Bacteria \emph{Staphylococcus aureus}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4955--4962},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00437},
doi = {10.1021/ACS.JCIM.2C00437},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PokhrelSBC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PolyakovAMBLZ22,
author = {Valery R. Polyakov and
Vadim Alexandrov and
Andreas Maderna and
Krishna Bajjuri and
Xiaofan Li and
Sihong Zhou},
title = {Indexing Ultrafast Shape-Based Descriptors in MongoDB to Identify
{TLR4} Pathway Agonists},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2446--2455},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00156},
doi = {10.1021/ACS.JCIM.2C00156},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PolyakovAMBLZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PrayogoTUHMN22,
author = {Genki Imam Prayogo and
Andrea Tirelli and
Keishu Utimula and
Kenta Hongo and
Ryo Maezono and
Kousuke Nakano},
title = {Shry: Application of Canonical Augmentation to the Atomic Substitution
Problem},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {2909--2915},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00389},
doi = {10.1021/ACS.JCIM.2C00389},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PrayogoTUHMN22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/QiuW22,
author = {Yuchi Qiu and
Guo{-}Wei Wei},
title = {{CLADE} 2.0: Evolution-Driven Cluster Learning-Assisted Directed Evolution},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4629--4641},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01046},
doi = {10.1021/ACS.JCIM.2C01046},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/QiuW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/QuDZSW22,
author = {Xiaoyang Qu and
Lina Dong and
Jinyan Zhang and
Yubing Si and
Binju Wang},
title = {Systematic Improvement of the Performance of Machine Learning Scoring
Functions by Incorporating Features of Protein-Bound Water Molecules},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4369--4379},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00916},
doi = {10.1021/ACS.JCIM.2C00916},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/QuDZSW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RaczMBHM22,
author = {Anita R{\'{a}}cz and
Levente M. Mihalovits and
D{\'{a}}vid Bajusz and
K{\'{a}}roly H{\'{e}}berger and
Ram{\'{o}}n Alain Miranda{-}Quintana},
title = {Molecular Dynamics Simulations and Diversity Selection by Extended
Continuous Similarity Indices},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3415--3425},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00433},
doi = {10.1021/ACS.JCIM.2C00433},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RaczMBHM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RagnoMPLMTFFRFT22,
author = {Rino Ragno and
Anna Minarini and
Eleonora Proia and
Lorenzo Antonini and
Andrea Milelli and
Vincenzo Tumiatti and
Marco Fiore and
Pasquale Fino and
Lavinia Rutigliano and
Rossella Fioravanti and
Tomoaki Tahara and
Elena Pacella and
Antonio Greco and
Gianluca Canettieri and
Maria Luisa Di Paolo and
Enzo Agostinelli},
title = {Bovine Serum Amine Oxidase and Polyamine Analogues: Chemical Synthesis
and Biological Evaluation Integrated with Molecular Docking and 3-D
{QSAR} Studies},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3910--3927},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00559},
doi = {10.1021/ACS.JCIM.2C00559},
timestamp = {Mon, 16 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RagnoMPLMTFFRFT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RaiSYUTMB22,
author = {Brajesh K. Rai and
Vishnu Sresht and
Qingyi Yang and
Ray Unwalla and
Meihua Tu and
Alan M. Mathiowetz and
Gregory A. Bakken},
title = {TorsionNet: {A} Deep Neural Network to Rapidly Predict Small-Molecule
Torsional Energy Profiles with the Accuracy of Quantum Mechanics},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {785--800},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01346},
doi = {10.1021/ACS.JCIM.1C01346},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RaiSYUTMB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RanaN22,
author = {Md. Masud Rana and
Duc Duy Nguyen},
title = {EISA-Score: Element Interactive Surface Area Score for Protein-Ligand
Binding Affinity Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4329--4341},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00697},
doi = {10.1021/ACS.JCIM.2C00697},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RanaN22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RareyNW22,
author = {Matthias Rarey and
Marc C. Nicklaus and
Wendy Warr},
title = {Special Issue on Reaction Informatics and Chemical Space},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2009--2010},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00390},
doi = {10.1021/ACS.JCIM.2C00390},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RareyNW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RaushAT22,
author = {Eugene Raush and
Ruben Abagyan and
Maxim Totrov},
title = {Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles
for Small Organic Molecules},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5896--5906},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00790},
doi = {10.1021/ACS.JCIM.2C00790},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RaushAT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RiederRSCBHR22,
author = {Salom{\'{e}} Rieder and
Benjamin Ries and
Kay Schaller and
Candide Champion and
Em{\'{\i}}lia P. Barros and
Philippe H. H{\"{u}}nenberger and
Sereina Riniker},
title = {Replica-Exchange Enveloping Distribution Sampling Using Generalized
{AMBER} Force-Field Topologies: Application to Relative Hydration
Free-Energy Calculations for Large Sets of Molecules},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {3043--3056},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00383},
doi = {10.1021/ACS.JCIM.2C00383},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RiederRSCBHR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RizuanJPKM22,
author = {Azamat Rizuan and
Nina Jovic and
Tien M. Phan and
Young C. Kim and
Jeetain Mittal},
title = {Developing Bonded Potentials for a Coarse-Grained Model of Intrinsically
Disordered Proteins},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4474--4485},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00450},
doi = {10.1021/ACS.JCIM.2C00450},
timestamp = {Tue, 06 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RizuanJPKM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RobidasL22,
author = {Rapha{\"{e}}l Robidas and
Claude Y. Legault},
title = {CalcUS: An Open-Source Quantum Chemistry Web Platform},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1147--1153},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01502},
doi = {10.1021/ACS.JCIM.1C01502},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RobidasL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RoyB22,
author = {Soma Roy and
Santanu Bhattacharya},
title = {Chemical Information and Computational Modeling of Targeting Hybrid
Nucleic Acid Structures of \emph{PIM1} Sequences by Synthetic Pyrrole-Imidazole
Carboxamide Drugs},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6411--6422},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01500},
doi = {10.1021/ACS.JCIM.1C01500},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RoyB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RozzaSOJM22,
author = {Riccardo Rozza and
Andrea Saltalamacchia and
Clarissa Orrico and
Pavel Janos and
Alessandra Magistrato},
title = {All-Atom Simulations Elucidate the Impact of {U2AF2} Cancer-Associated
Mutations on Pre-mRNA Recognition},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6691--6703},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00511},
doi = {10.1021/ACS.JCIM.2C00511},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RozzaSOJM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuggiuBB22,
author = {Fiorella Ruggiu and
Caitlin C. Bannan and
Andrea N. Bootsma},
title = {Early Career Perspectives from Large Pharma, Software, and Start-up
Companies},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2631--2638},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01416},
doi = {10.1021/ACS.JCIM.1C01416},
timestamp = {Wed, 27 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RuggiuBB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RybickaKCD22,
author = {Paulina Maria Rybicka and
Marta Kulik and
Michal Chodkiewicz and
Paulina Maria Dominiak},
title = {Multipolar Atom Types from Theory and Statistical Clustering {(MATTS)}
Data Bank: Impact of Surrounding Atoms on Electron Density from Cluster
Analysis},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3766--3783},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00145},
doi = {10.1021/ACS.JCIM.2C00145},
timestamp = {Sun, 25 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RybickaKCD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SahihiF22,
author = {Mehdi Sahihi and
Jordi Faraudo},
title = {Molecular Dynamics Simulations of Adsorption of SARS-CoV-2 Spike Protein
on Polystyrene Surface},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3814--3824},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00562},
doi = {10.1021/ACS.JCIM.2C00562},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SahihiF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SalernoDLSSM22,
author = {K. Michael Salerno and
Janna Domenico and
Nam Q. Le and
Christopher D. Stiles and
Ilia A. Solov'yov and
Carlos F. Martino},
title = {Long-Time Oxygen Localization in Electron Transfer Flavoprotein},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4191--4199},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00430},
doi = {10.1021/ACS.JCIM.2C00430},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SalernoDLSSM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SalutariC22,
author = {Ilaria Salutari and
Amedeo Caflisch},
title = {Dynamics of the Histone Acetyltransferase Lysine-Rich Loop in the
Catalytic Core of the CREB-Binding Protein},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {1014--1024},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01423},
doi = {10.1021/ACS.JCIM.1C01423},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SalutariC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sanchez-Rodriguez22,
author = {Mar{\'{\i}}a Isabel S{\'{a}}nchez{-}Rodr{\'{\i}}guez and
Elena S{\'{a}}nchez{-}L{\'{o}}pez and
Alberto Marinas and
Jos{\'{e}} Mar{\'{\i}}a Caridad and
Francisco Jos{\'{e}} Urbano},
title = {Redundancy Analysis to Reduce the High-Dimensional Near-Infrared Spectral
Information to Improve the Authentication of Olive Oil},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4620--4628},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00964},
doi = {10.1021/ACS.JCIM.2C00964},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Sanchez-Rodriguez22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sanchez-RuizC22,
author = {Andr{\'{e}}s S{\'{a}}nchez{-}Ruiz and
Gonzalo Colmenarejo},
title = {Systematic Analysis and Prediction of the Target Space of Bioactive
Food Compounds: Filling the Chemobiological Gaps},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3734--3751},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00888},
doi = {10.1021/ACS.JCIM.2C00888},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Sanchez-RuizC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SankarSC22,
author = {Santhosh Sankar and
Naren Chandran Sakthivel and
Nagasuma Chandra},
title = {Fast Local Alignment of Protein Pockets {(FLAPP):} {A} System-Compiled
Program for Large-Scale Binding Site Alignment},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4810--4819},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00967},
doi = {10.1021/ACS.JCIM.2C00967},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SankarSC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SantiagoOBFADDS22,
author = {Carlos Santiago and
Bernab{\'{e}} Ortega{-}Tenezaca and
Iratxe Barbolla and
Brenda Fundora{-}Ortiz and
Sonia Arrasate and
Mar{\'{\i}}a Auxiliadora Dea{-}Ayuela and
Humberto Gonz{\'{a}}lez D{\'{\i}}az and
Nuria Sotomayor and
Esther Lete},
title = {Prediction of Antileishmanial Compounds: General Model, Preparation,
and Evaluation of 2-Acylpyrrole Derivatives},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3928--3940},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00731},
doi = {10.1021/ACS.JCIM.2C00731},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SantiagoOBFADDS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SantosCS22,
author = {Denys E. S. Santos and
Kaline Coutinho and
Thereza A. Soares},
title = {Surface Assessment \emph{via} Grid Evaluation (SuAVE) for Every Surface
Curvature and Cavity Shape},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4690--4701},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00673},
doi = {10.1021/ACS.JCIM.2C00673},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SantosCS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SantosKASROBSFG22,
author = {Lucianna Helene Santos and
Thales Kronenberger and
Renata G. Almeida and
Elany B. Silva and
Rafael E. O. Rocha and
Joyce C. Oliveira and
Luiza V. Barreto and
Danielle Skinner and
Pavla Fajtov{\'{a}} and
Miriam A. Giardini and
Brendon Woodworth and
Conner Bardine and
Andr{\'{e}} L. Louren{\c{c}}o and
Charles S. Craik and
Antti Poso and
Larissa M. Podust and
James H. McKerrow and
Jair L. Siqueira{-}Neto and
Anthony J. O'Donoghue and
Eufr{\^{a}}nio N. da Silva J{\'{u}}nior and
Rafaela Salgado Ferreira},
title = {Structure-Based Identification of Naphthoquinones and Derivatives
as Novel Inhibitors of Main Protease M\({}^{\mbox{pro}}\) and Papain-like
Protease PL\({}^{\mbox{pro}}\) of SARS-CoV-2},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6553--6573},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00693},
doi = {10.1021/ACS.JCIM.2C00693},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SantosKASROBSFG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SantosOCKMVL22,
author = {Alberto M. dos Santos and
Amanda Ruslana Santana Oliveira and
Clauber Henrique Costa and
Peter W. Kenny and
Carlos A. Montanari and
Jaldyr de Jesus G. Varela and
Jer{\^{o}}nimo Lameira},
title = {Assessment of Reversibility for Covalent Cysteine Protease Inhibitors
Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4083--4094},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00466},
doi = {10.1021/ACS.JCIM.2C00466},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SantosOCKMVL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SantosSMLHFB22,
author = {Nai{\'{a}} Por{\~{a}} Santos and
Lucianna Helene Santos and
Mariana Torquato Quezado de Magalh{\~{a}}es and
Jian Lei and
Rolf Hilgenfeld and
Rafaela Salgado Ferreira and
Lucas Bleicher},
title = {Characterization of an Allosteric Pocket in Zika Virus {NS2B-NS3}
Protease},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {945--957},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01326},
doi = {10.1021/ACS.JCIM.1C01326},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SantosSMLHFB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchauperlD22,
author = {Michael Schauperl and
Rajiah Aldrin Denny},
title = {AI-Based Protein Structure Prediction in Drug Discovery: Impacts and
Challenges},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3142--3156},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00026},
doi = {10.1021/ACS.JCIM.2C00026},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchauperlD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchmidtKR22,
author = {Robert Schmidt and
Raphael Klein and
Matthias Rarey},
title = {Maximum Common Substructure Searching in Combinatorial Make-on-Demand
Compound Spaces},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2133--2150},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00640},
doi = {10.1021/ACS.JCIM.1C00640},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchmidtKR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchuligGDLK22,
author = {Lukas Schulig and
Norman Geist and
Mihaela Delcea and
Andreas Link and
Martin Kulke},
title = {Fundamental Redesign of the TIGER2hs Kernel to Address Severe Parameter
Sensitivity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4200--4209},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00476},
doi = {10.1021/ACS.JCIM.2C00476},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchuligGDLK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchwekeMCGL22,
author = {Hugo Schweke and
Marie{-}H{\'{e}}l{\`{e}}ne Mucchielli and
Nicolas Chevrollier and
Simon Gosset and
Anne Lopes},
title = {{SURFMAP:} {A} Software for Mapping in Two Dimensions Protein Surface
Features},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1595--1601},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01269},
doi = {10.1021/ACS.JCIM.1C01269},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchwekeMCGL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ScottGC22,
author = {Oliver B. Scott and
Jing Gu and
A. W. Edith Chan},
title = {Classification of Protein-Binding Sites Using a Spherical Convolutional
Neural Network},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5383--5396},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00832},
doi = {10.1021/ACS.JCIM.2C00832},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ScottGC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SeidlRDNVWSHK22,
author = {Philipp Seidl and
Philipp Renz and
Natalia Dyubankova and
Paulo Neves and
Jonas Verhoeven and
J{\"{o}}rg K. Wegner and
Marwin H. S. Segler and
Sepp Hochreiter and
G{\"{u}}nter Klambauer},
title = {Improving Few- and Zero-Shot Reaction Template Prediction Using Modern
Hopfield Networks},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2111--2120},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01065},
doi = {10.1021/ACS.JCIM.1C01065},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SeidlRDNVWSHK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Seijas-BellidoS22,
author = {Juan Antonio Seijas{-}Bellido and
Bipasa Samanta and
Karen Valadez{-}Villalobos and
Juan Jes{\'{u}}s Gallardo and
Javier Navas and
Salvador R. G. Balestra and
Rafael Mar{\'{\i}}a Madero Castro and
Jos{\'{e}} Manuel Vicent{-}Luna and
Shuxia Tao and
Maytal Caspary Toroker and
Juan Antonio Anta},
title = {Transferable Classical Force Field for Pure and Mixed Metal Halide
Perovskites Parameterized from First-Principles},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6423--6435},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01506},
doi = {10.1021/ACS.JCIM.1C01506},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Seijas-BellidoS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SenS22,
author = {Srikanta Sen and
Munna Sarkar},
title = {Insights on Rigidity and Flexibility at the Global and Local Levels
of Protein Structures and Their Roles in Homologous Psychrophilic,
Mesophilic, and Thermophilic Proteins: {A} Computational Study},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1916--1932},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01381},
doi = {10.1021/ACS.JCIM.1C01381},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SenS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SenSSWBLNZAMSTW22,
author = {Soumyo Sen and
Aleksandar Spasic and
Anjana Sinha and
Jialing Wang and
Martin Bush and
Jihong Li and
Dragana Nesic and
Yuchen Zhou and
Gabriella Angiulli and
Paul Morgan and
Leslie Salas{-}Estrada and
Junichi Takagi and
Thomas Walz and
Barry S. Coller and
Marta Filizola},
title = {Structure-Based Discovery of a Novel Class of Small-Molecule Pure
Antagonists of Integrin {\(\alpha\)}V{\(\beta\)}3},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5607--5621},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00999},
doi = {10.1021/ACS.JCIM.2C00999},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SenSSWBLNZAMSTW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SenanayakeYFCSM22,
author = {Ravithree D. Senanayake and
Xiaoxiao Yao and
Clarice E. Froehlich and
Meghan S. Cahill and
Trever R. Sheldon and
Mary McIntire and
Christy L. Haynes and
Rigoberto Hernandez},
title = {Machine Learning-Assisted Carbon Dot Synthesis: Prediction of Emission
Color and Wavelength},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5918--5928},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01007},
doi = {10.1021/ACS.JCIM.2C01007},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SenanayakeYFCSM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SerafimJWP22,
author = {Leonardo F. Serafim and
Vindi M. Jayasinghe{-}Arachchige and
Lukun Wang and
Rajeev Prabhakar},
title = {Promiscuous Catalytic Activity of a Binuclear \emph{Metallohydrolase}:
Peptide and Phosphoester Hydrolyses},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2466--2480},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00214},
doi = {10.1021/ACS.JCIM.2C00214},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SerafimJWP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SerraVAGV22,
author = {Maria Antonietta La Serra and
Pietro Vidossich and
Isabella Acquistapace and
Anand K. Ganesan and
Marco de Vivo},
title = {Alchemical Free Energy Calculations to Investigate Protein-Protein
Interactions: the Case of the {CDC42/PAK1} Complex},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {3023--3033},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00348},
doi = {10.1021/ACS.JCIM.2C00348},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SerraVAGV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SerranoH22,
author = {Alan Fernando Rodr{\'{\i}}guez Serrano and
I{-}Ming Hsing},
title = {Prediction of Aptamer-Small-Molecule Interactions Using Metastable
States from Multiple Independent Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4799--4809},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00734},
doi = {10.1021/ACS.JCIM.2C00734},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SerranoH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShaoJY22,
author = {Qianzhen Shao and
Yaoyukun Jiang and
Zhongyue J. Yang},
title = {EnzyHTP: {A} High-Throughput Computational Platform for Enzyme Modeling},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {647--655},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01424},
doi = {10.1021/ACS.JCIM.1C01424},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShaoJY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShaoLYYWRLMQ22,
author = {Jinning Shao and
Yue Liu and
Jiaqi Yan and
Ze{-}Yi Yan and
Yangyang Wu and
Zhongying Ru and
Jia{-}Yu Liao and
Xiaoye Miao and
Linghui Qian},
title = {Prediction of Maximum Absorption Wavelength Using Deep Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1368--1375},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01449},
doi = {10.1021/ACS.JCIM.1C01449},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShaoLYYWRLMQ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SharmaSM22,
author = {Gaurav Sharma and
Lin Frank Song and
Kenneth M. Merz Jr.},
title = {Effect of an Inhibitor on the ACE2-Receptor-Binding Domain of SARS-CoV-2},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6574--6585},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01283},
doi = {10.1021/ACS.JCIM.1C01283},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SharmaSM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShavalievaPP22,
author = {Gulnara Shavalieva and
Stavros Papadokonstantakis and
Gregory Peters},
title = {Prior Knowledge for Predictive Modeling: The Case of Acute Aquatic
Toxicity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4018--4031},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01079},
doi = {10.1021/ACS.JCIM.1C01079},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShavalievaPP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShavePA22,
author = {Steven R. Shave and
Nhan T. Pham and
Manfred Auer},
title = {CLAffinity: {A} Software Tool for Identification of Optimum Ligand
Affinity for Competition-Based Primary Screens},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2264--2268},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00285},
doi = {10.1021/ACS.JCIM.2C00285},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShavePA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sheridan22,
author = {Robert P. Sheridan},
title = {Stability of Prediction in Production {ADMET} Models as a Function
of Version: Why and When Predictions Change},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3477--3485},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00803},
doi = {10.1021/ACS.JCIM.2C00803},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Sheridan22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SheridanCJTK22,
author = {Robert P. Sheridan and
J. Christopher Culberson and
Elizabeth Joshi and
Matthew Tudor and
Prabha Karnachi},
title = {Prediction Accuracy of Production {ADMET} Models as a Function of
Version: Activity Cliffs Rule},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3275--3280},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00699},
doi = {10.1021/ACS.JCIM.2C00699},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SheridanCJTK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShevchenkoSWB22,
author = {Alexander P. Shevchenko and
Michail I. Smolkov and
Junjie Wang and
Vladislav A. Blatov},
title = {Mining Knowledge from Crystal Structures: Oxidation States of Oxygen-Coordinated
Metal Atoms in Ionic and Coordination Compounds},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2332--2340},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00080},
doi = {10.1021/ACS.JCIM.2C00080},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShevchenkoSWB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShimKAW22,
author = {Heesung Shim and
Hyojin Kim and
Jonathan E. Allen and
Heike Wulff},
title = {Pose Classification Using Three-Dimensional Atomic Structure-Based
Neural Networks Applied to Ion Channel-Ligand Docking},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2301--2315},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01510},
doi = {10.1021/ACS.JCIM.1C01510},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShimKAW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShuLZYW22,
author = {Zhenqiu Shu and
Qinghan Long and
Luping Zhang and
Zhengtao Yu and
Xiao{-}Jun Wu},
title = {Robust Graph Regularized {NMF} with Dissimilarity and Similarity Constraints
for ScRNA-seq Data Clustering},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6271--6286},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01305},
doi = {10.1021/ACS.JCIM.2C01305},
timestamp = {Wed, 15 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShuLZYW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SinclairTMSSAWR22,
author = {Gabriel Sinclair and
Inthirany Thillainadarajah and
Brian Meyer and
Vicente Samano and
Sakuntala Sivasupramaniam and
Linda Adams and
Egon L. Willighagen and
Ann M. Richard and
Martin Walker and
Antony J. Williams},
title = {Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources
to Enrich Public Chemical Data},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4888--4905},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00886},
doi = {10.1021/ACS.JCIM.2C00886},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SinclairTMSSAWR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SiragusaMBBDCG22,
author = {Lydia Siragusa and
Gabriele Menna and
Fabrizio Buratta and
Massimo Baroni and
Jenny Desantis and
Gabriele Cruciani and
Laura Goracci},
title = {{CROMATIC:} \emph{Cro}ss-Relationship \emph{Ma}p of Cavi\emph{ti}es
from \emph{C}oronaviruses},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {2901--2908},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00169},
doi = {10.1021/ACS.JCIM.2C00169},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SiragusaMBBDCG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SmilovaCRDCBM22,
author = {Mihaela D. Smilova and
Peter R. Curran and
Chris J. Radoux and
Frank von Delft and
Jason C. Cole and
Anthony R. Bradley and
Brian D. Marsden},
title = {Fragment Hotspot Mapping to Identify Selectivity-Determining Regions
between Related Proteins},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {284--294},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00823},
doi = {10.1021/ACS.JCIM.1C00823},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SmilovaCRDCBM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SmithDKTBE22,
author = {Iris N. Smith and
Jennifer E. Dawson and
James Krieger and
Stetson Thacker and
Ivet Bahar and
Charis Eng},
title = {Structural and Dynamic Effects of {PTEN} C-Terminal Tail Phosphorylation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4175--4190},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00441},
doi = {10.1021/ACS.JCIM.2C00441},
timestamp = {Mon, 24 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SmithDKTBE22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SoaresNMRWM22,
author = {Thereza A. Soares and
Ariane Nunes{-}Alves and
Angelica Mazzolari and
Fiorella Ruggiu and
Guo{-}Wei Wei and
Kenneth M. Merz Jr.},
title = {The (Re)-Evolution of Quantitative Structure-Activity Relationship
{(QSAR)} Studies Propelled by the Surge of Machine Learning Methods},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5317--5320},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01422},
doi = {10.1021/ACS.JCIM.2C01422},
timestamp = {Sun, 12 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SoaresNMRWM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SobehK22,
author = {Mohamed Marzouk Sobeh and
Akio Kitao},
title = {Dissociation Pathways of the p53 {DNA} Binding Domain from {DNA} and
Critical Roles of Key Residues Elucidated by dPaCS-MD/MSM},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1294--1307},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01508},
doi = {10.1021/ACS.JCIM.1C01508},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SobehK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SousaKREHELK22,
author = {Carla F. Sousa and
Mohamed A. M. Kamal and
Robert Richter and
Kalanika Elamaldeniya and
Rolf W. Hartmann and
Martin Empting and
Claus{-}Michael Lehr and
Olga V. Kalinina},
title = {Modeling the Effect of Hydrophobicity on the Passive Permeation of
Solutes across a Bacterial Model Membrane},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {5023--5033},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00767},
doi = {10.1021/ACS.JCIM.2C00767},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SousaKREHELK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SpenkeH22,
author = {Florian Spenke and
Bernd Hartke},
title = {Graph-based Automated Macro-Molecule Assembly},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3714--3723},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00609},
doi = {10.1021/ACS.JCIM.2C00609},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SpenkeH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Spiegel22,
author = {Maciej Spiegel},
title = {Current Trends in Computational Quantum Chemistry Studies on Antioxidant
Radical Scavenging Activity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2639--2658},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00104},
doi = {10.1021/ACS.JCIM.2C00104},
timestamp = {Wed, 27 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Spiegel22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StaffordASB22,
author = {Kate A. Stafford and
Brandon M. Anderson and
Jon Sorenson and
Henry van den Bedem},
title = {AtomNet PoseRanker: Enriching Ligand Pose Quality for Dynamic Proteins
in Virtual High-Throughput Screens},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1178--1189},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01250},
doi = {10.1021/ACS.JCIM.1C01250},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/StaffordASB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StoneRA22,
author = {Sharon Emily Stone and
Dhiman Ray and
Ioan Andricioaei},
title = {Force-Field-Dependent {DNA} Breathing Dynamics: {A} Case Study of
Hoogsteen Base Pairing in {A6-DNA}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6749--6761},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00519},
doi = {10.1021/ACS.JCIM.2C00519},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/StoneRA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SugitaFYOA22,
author = {Masatake Sugita and
Takuya Fujie and
Keisuke Yanagisawa and
Masahito Ohue and
Yutaka Akiyama},
title = {Lipid Composition Is Critical for Accurate Membrane Permeability Prediction
of Cyclic Peptides by Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4549--4560},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00931},
doi = {10.1021/ACS.JCIM.2C00931},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SugitaFYOA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SumitaTTT22,
author = {Masato Sumita and
Kei Terayama and
Ryo Tamura and
Koji Tsuda},
title = {QCforever: {A} Quantum Chemistry Wrapper for Everyone to Use in Black-Box
Optimization},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4427--4434},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00812},
doi = {10.1021/ACS.JCIM.2C00812},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SumitaTTT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunCDWHPHMDS22,
author = {Hongmao Sun and
Nathan P. Coussens and
Carina Danchik and
Leah M. Wachsmuth and
Mark J. Henderson and
Samarjit Patnaik and
Matthew D. Hall and
Ashley L. Molinaro and
Dayle A. Daines and
Min Shen},
title = {Discovery of Small-Molecule VapC1 Nuclease Inhibitors by Virtual Screening
and Scaffold Hopping from an Atomic Structure Revealing Protein-Protein
Interactions with a Native VapB1 Inhibitor},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1249--1258},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01188},
doi = {10.1021/ACS.JCIM.1C01188},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SunCDWHPHMDS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunK22,
author = {Bin Sun and
Peter M. Kekenes{-}Huskey},
title = {Calmodulin's Interdomain Linker Is Optimized for Dynamics Signal Transmission
and Calcium Binding},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4210--4221},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00587},
doi = {10.1021/ACS.JCIM.2C00587},
timestamp = {Tue, 19 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SunK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SydowAKRV22,
author = {Dominique Sydow and
Eva A{\ss}mann and
Albert J. Kooistra and
Friedrich Rippmann and
Andrea Volkamer},
title = {KiSSim: Predicting Off-Targets from Structural Similarities in the
Kinome},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2600--2616},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00050},
doi = {10.1021/ACS.JCIM.2C00050},
timestamp = {Tue, 28 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SydowAKRV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TagadSP22,
author = {Amol Tagad and
Reman Kumar Singh and
G. Naresh Patwari},
title = {Binary Matrix Method to Enumerate, Hierarchically Order, and Structurally
Classify Peptide Aggregation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1585--1594},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00069},
doi = {10.1021/ACS.JCIM.2C00069},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TagadSP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TaguchiOKH22,
author = {Masahiko Taguchi and
Ryo Oyama and
Masahiro Kaneso and
Shigehiko Hayashi},
title = {Hybrid {QM/MM} Free-Energy Evaluation of Drug-Resistant Mutational
Effect on the Binding of an Inhibitor Indinavir to {HIV-1} Protease},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1328--1344},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01193},
doi = {10.1021/ACS.JCIM.1C01193},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TaguchiOKH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TanDHGZLCY22,
author = {Youhai Tan and
Lingxue Dai and
Weifeng Huang and
Yinfeng Guo and
Shuangjia Zheng and
Jinping Lei and
Hongming Chen and
Yuedong Yang},
title = {DRlinker: Deep Reinforcement Learning for Optimization in Fragment
Linking Design},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5907--5917},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00982},
doi = {10.1021/ACS.JCIM.2C00982},
timestamp = {Wed, 27 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TanDHGZLCY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TangSD22,
author = {Huayuan Tang and
Yunxiang Sun and
Feng Ding},
title = {Hydrophobic/Hydrophilic Ratio of Amphiphilic Helix Mimetics Determines
the Effects on Islet Amyloid Polypeptide Aggregation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1760--1770},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01566},
doi = {10.1021/ACS.JCIM.1C01566},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TangSD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TanriverMC22,
author = {Gamze Tanriver and
Gerald Monard and
Saron Catak},
title = {Impact of Deamidation on the Structure and Function of Antiapoptotic
Bcl-xL},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {102--115},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00808},
doi = {10.1021/ACS.JCIM.1C00808},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TanriverMC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TavakoliMVB22,
author = {Mohammadamin Tavakoli and
Aaron Mood and
David Van Vranken and
Pierre Baldi},
title = {Quantum Mechanics and Machine Learning Synergies: Graph Attention
Neural Networks to Predict Chemical Reactivity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2121--2132},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01400},
doi = {10.1021/ACS.JCIM.1C01400},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TavakoliMVB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TeixeiraCRF22,
author = {Lu{\'{\i}}s M. C. Teixeira and
Jo{\~{a}}o T. S. Coimbra and
Maria Jo{\~{a}}o Ramos and
Pedro Alexandrino Fernandes},
title = {Transmembrane Protease Serine 2 Proteolytic Cleavage of the SARS-CoV-2
Spike Protein: {A} Mechanistic Quantum Mechanics/Molecular Mechanics
Study to Inspire the Design of New Drugs To Fight the {COVID-19} Pandemic},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2510--2521},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01561},
doi = {10.1021/ACS.JCIM.1C01561},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TeixeiraCRF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TengZTLT22,
author = {Dan Teng and
Yang Zhou and
Yun Tang and
Guixia Liu and
Yaoquan Tu},
title = {Mechanistic Studies on the Stereoselectivity of {FFAR1} Modulators},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3664--3675},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00417},
doi = {10.1021/ACS.JCIM.2C00417},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TengZTLT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ThongdeeHPKPLKS22,
author = {Paptawan Thongdee and
Chayanin Hanwarinroj and
Bongkochawan Pakamwong and
Pharit Kamsri and
Auradee Punkvang and
Jiraporn Leanpolchareanchai and
Sombat Ketrat and
Patchreenart Saparpakorn and
Supa Hannongbua and
Kanchiyaphat Ariyachaokun and
Khomson Suttisintong and
Sanya Sureram and
Prasat Kittakoop and
Poonpilas Hongmanee and
Pitak Santanirand and
Galina V. Mukamolova and
Rosemary A. Blood and
Yuiko Takebayashi and
James Spencer and
Adrian J. Mulholland and
Pornpan Pungpo},
title = {Virtual Screening Identifies Novel and Potent Inhibitors of \emph{Mycobacterium
tuberculosis} PknB with Antibacterial Activity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6508--6518},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00531},
doi = {10.1021/ACS.JCIM.2C00531},
timestamp = {Sun, 12 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ThongdeeHPKPLKS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TilborgAG22,
author = {Derek van Tilborg and
Alisa Alenicheva and
Francesca Grisoni},
title = {Exposing the Limitations of Molecular Machine Learning with Activity
Cliffs},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5938--5951},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01073},
doi = {10.1021/ACS.JCIM.2C01073},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TilborgAG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TokuhisaATOO22,
author = {Atsushi Tokuhisa and
Yoshinobu Akinaga and
Kei Terayama and
Yuji Okamoto and
Yasushi Okuno},
title = {Single-Image Super-Resolution Improvement of X-ray Single-Particle
Diffraction Images Using a Convolutional Neural Network},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3352--3364},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00660},
doi = {10.1021/ACS.JCIM.2C00660},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TokuhisaATOO22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TosovicFJB22,
author = {Jelena Tosovic and
Domagoj Fijan and
Marko Jukic and
Urban Bren},
title = {Conserved Water Networks Identification for Drug Design Using Density
Clustering Approaches on Positional and Orientational Data},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6105--6117},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00801},
doi = {10.1021/ACS.JCIM.2C00801},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TosovicFJB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TraplKVHOKS22,
author = {Dalibor Trapl and
Martin Krupicka and
Vladim{\'{\i}}r Visnovsk{\'{y}} and
Jana Hozzov{\'{a}} and
Jaroslav Olha and
Ales Krenek and
Vojtech Spiwok},
title = {Property Map Collective Variable as a Useful Tool for a Force Field
Correction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {567--576},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00651},
doi = {10.1021/ACS.JCIM.1C00651},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TraplKVHOKS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TresadernTCWAVG22,
author = {Gary Tresadern and
Kanaka Tatikola and
Javier Cabrera and
Lingle Wang and
Robert Abel and
Herman van Vlijmen and
Helena Geys},
title = {The Impact of Experimental and Calculated Error on the Performance
of Affinity Predictions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {703--717},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01214},
doi = {10.1021/ACS.JCIM.1C01214},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TresadernTCWAVG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TripathiG22,
author = {Neetu Tripathi and
Manoj Kumar Goshisht},
title = {Advancing Women in Chemistry: {A} Step Toward Gender Parity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6386--6397},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00535},
doi = {10.1021/ACS.JCIM.2C00535},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TripathiG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TrisciuzziSBANC22,
author = {Daniela Trisciuzzi and
Lydia Siragusa and
Massimo Baroni and
Ida Autiero and
Orazio Nicolotti and
Gabriele Cruciani},
title = {Getting Insights into Structural and Energetic Properties of Reciprocal
Peptide-Protein Interactions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {1113--1125},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01343},
doi = {10.1021/ACS.JCIM.1C01343},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TrisciuzziSBANC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TrisciuzziSBCN22,
author = {Daniela Trisciuzzi and
Lydia Siragusa and
Massimo Baroni and
Gabriele Cruciani and
Orazio Nicolotti},
title = {An Integrated Machine Learning Model To Spot Peptide Binding Pockets
in 3D Protein Screening},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6812--6824},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00583},
doi = {10.1021/ACS.JCIM.2C00583},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TrisciuzziSBCN22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TuC22,
author = {Zhengkai Tu and
Connor W. Coley},
title = {Permutation Invariant Graph-to-Sequence Model for Template-Free Retrosynthesis
and Reaction Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3503--3513},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00321},
doi = {10.1021/ACS.JCIM.2C00321},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TuC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TucaDO22,
author = {Emilian Tuca and
Gino Dilabio and
Alberto Otero{-}de{-}la{-}Roza},
title = {Minimal Basis Set Hartree-Fock Corrected with Atom-Centered Potentials
for Molecular Crystal Modeling and Crystal Structure Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4107--4121},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00656},
doi = {10.1021/ACS.JCIM.2C00656},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TucaDO22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TurkovaBNUSTSOW22,
author = {Alzbeta T{\"{u}}rkov{\'{a}} and
Brandon J. Bongers and
Ulf Norinder and
Orsolya Ungv{\'{a}}ri and
Vir{\'{a}}g Sz{\'{e}}kely and
Andrey Tarnovskiy and
Gergely Szak{\'{a}}cs and
Csilla {\"{O}}zvegy{-}Laczka and
Gerard J. P. van Westen and
Barbara Zdrazil},
title = {Identifying Novel Inhibitors for Hepatic Organic Anion Transporting
Polypeptides by Machine Learning-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6323--6335},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01460},
doi = {10.1021/ACS.JCIM.1C01460},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TurkovaBNUSTSOW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TzeliouT22,
author = {Christina Eleftheria Tzeliou and
Demeter Tzeli},
title = {3-Input {AND} Molecular Logic Gate with Enhanced Fluorescence Output:
The Key Atom for the Accurate Prediction of the Spectra},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6436--6448},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00257},
doi = {10.1021/ACS.JCIM.2C00257},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TzeliouT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Usuga-AcevedoGD22,
author = {Brandon {\'{U}}suga{-}Acevedo and
Yadiris Garc{\'{\i}}a and
Carola F. D{\'{\i}}az and
Ver{\'{o}}nica A. Jim{\'{e}}nez},
title = {Rational Discovery of Microtubule-Stabilizing Peptides},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6844--6856},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00849},
doi = {10.1021/ACS.JCIM.2C00849},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Usuga-AcevedoGD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ValienteNLKK22,
author = {Pedro A. Valiente and
Satra Nim and
Jinah Lee and
Seungtaek Kim and
Philip M. Kim},
title = {Targeting the Receptor-Binding Motif of SARS-CoV-2 with D-Peptides
Mimicking the {ACE2} Binding Helix: Lessons for Inhibiting Omicron
and Future Variants of Concern},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3618--3626},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00500},
doi = {10.1021/ACS.JCIM.2C00500},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ValienteNLKK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Varela-RialMMDS22,
author = {Alejandro Varela{-}Rial and
Iain Maryanow and
Maciej Majewski and
Stefan Doerr and
Nikolai Schapin and
Jos{\'{e}} Jim{\'{e}}nez{-}Luna and
Gianni De Fabritiis},
title = {PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions
with Interpretable Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {225--231},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00691},
doi = {10.1021/ACS.JCIM.1C00691},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Varela-RialMMDS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VaretPTHC22,
author = {Adrien Varet and
Nicolas Prcovic and
Cyril Terrioux and
Denis Hagebaum{-}Reignier and
Yannick Carissan},
title = {BenzAI: {A} Program to Design Benzenoids with Defined Properties Using
Constraint Programming},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2811--2820},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00353},
doi = {10.1021/ACS.JCIM.2C00353},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VaretPTHC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VarvdekarPK22,
author = {Bhagyesh Varvdekar and
Akshay Prabhakant and
Marimuthu Krishnan},
title = {Response of Terahertz Protein Vibrations to Ligand Binding: Calmodulin-Peptide
Complexes as a Case Study},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1669--1679},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01344},
doi = {10.1021/ACS.JCIM.1C01344},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VarvdekarPK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VenditeSC22,
author = {Alexsander C. Vendite and
Thereza A. Soares and
Kaline Coutinho},
title = {The Effect of Surface Composition on the Selective Capture of Atmospheric
CO\({}_{\mbox{2}}\) by {ZIF} Nanoparticles: The Case of {ZIF-8}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6530--6543},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00579},
doi = {10.1021/ACS.JCIM.2C00579},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VenditeSC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VergilioLK22,
author = {James Vergilio and
Christopher Lockhart and
Dmitri K. Klimov},
title = {\emph{De Novo} Transmembrane Aggregation of A{\(\beta\)}10-40 Peptides
in an Anionic Lipid Bilayer},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6228--6241},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01192},
doi = {10.1021/ACS.JCIM.2C01192},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VergilioLK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VerkhivkerAKK22,
author = {Gennady M. Verkhivker and
Steve Agajanian and
Ryan Kassab and
Keerthi Krishnan},
title = {Landscape-Based Protein Stability Analysis and Network Modeling of
Multiple Conformational States of the SARS-CoV-2 Spike {D614G} Mutant:
Conformational Plasticity and Frustration-Induced Allostery as Energetic
Drivers of Highly Transmissible Spike Variants},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1956--1978},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00124},
doi = {10.1021/ACS.JCIM.2C00124},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VerkhivkerAKK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VermaasMST22,
author = {Josh Vincent Vermaas and
Christopher G. Mayne and
Eric Shinn and
Emad Tajkhorshid},
title = {Assembly and Analysis of Cell-Scale Membrane Envelopes},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {602--617},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01050},
doi = {10.1021/ACS.JCIM.1C01050},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VermaasMST22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VillavicencioLV22,
author = {Bianca Villavicencio and
Rodrigo Ligabue{-}Braun and
Hugo Verli},
title = {Structural Characteristics of Glycocins: Unraveling the Role of S-Linked
Carbohydrates and Other Structural Elements},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {927--935},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01001},
doi = {10.1021/ACS.JCIM.1C01001},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VillavicencioLV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VilseckCHB22,
author = {Jonah Z. Vilseck and
Luis F. Cervantes and
Ryan L. Hayes and
Charles L. Brooks III},
title = {Optimizing Multisite {\(\lambda\)}-Dynamics Throughput with Charge
Renormalization},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1479--1488},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00047},
doi = {10.1021/ACS.JCIM.2C00047},
timestamp = {Wed, 18 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VilseckCHB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VotapkaSOA22,
author = {Lane W. Votapka and
Andrew M. Stokely and
Anupam Anand Ojha and
Rommie E. Amaro},
title = {{SEEKR2:} Versatile Multiscale Milestoning Utilizing the OpenMM Molecular
Dynamics Engine},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3253--3262},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00501},
doi = {10.1021/ACS.JCIM.2C00501},
timestamp = {Wed, 31 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VotapkaSOA22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VymetalV22,
author = {Jir{\'{\i}} Vymetal and
Jir{\'{\i}} Vondr{\'{a}}sek},
title = {Iterative Landmark-Based Umbrella Sampling {(ILBUS)} Protocol for
Sampling of Conformational Space of Biomolecules},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4783--4798},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00370},
doi = {10.1021/ACS.JCIM.2C00370},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VymetalV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WahabPPG22,
author = {Alexandra Wahab and
Lara Pfuderer and
Eno Paenurk and
Renana Gershoni{-}Poranne},
title = {The {COMPAS} Project: {A} Computational Database of Polycyclic Aromatic
Systems. Phase 1: \emph{cata}-Condensed Polybenzenoid Hydrocarbons},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {16},
pages = {3704--3713},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00503},
doi = {10.1021/ACS.JCIM.2C00503},
timestamp = {Thu, 22 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WahabPPG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WahlS22,
author = {Joel Wahl and
Thomas Sander},
title = {Fully Automated Creation of Virtual Chemical Fragment Spaces Using
the Open-Source Library OpenChemLib},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2202--2211},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01041},
doi = {10.1021/ACS.JCIM.1C01041},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WahlS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WakefieldBKKV22,
author = {Amanda E. Wakefield and
D{\'{a}}vid Bajusz and
Dima Kozakov and
Gy{\"{o}}rgy M. Keser{\"{u}} and
Sandor Vajda},
title = {Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled
Receptors},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4937--4954},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00209},
doi = {10.1021/ACS.JCIM.2C00209},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WakefieldBKKV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WanBWWGGC22,
author = {Shunzhou Wan and
Agastya P. Bhati and
David W. Wright and
Ian D. Wall and
Alan P. Graves and
Darren V. S. Green and
Peter V. Coveney},
title = {Ensemble Simulations and Experimental Free Energy Distributions: Evaluation
and Characterization of Isoxazole Amides as {SMYD3} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2561--2570},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00255},
doi = {10.1021/ACS.JCIM.2C00255},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WanBWWGGC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Wang22,
author = {Yang Wang},
title = {Extension and Quantification of the Fries Rule and Its Connection
to Aromaticity: Large-Scale Validation by Wave-Function-Based Resonance
Analysis},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5136--5148},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00735},
doi = {10.1021/ACS.JCIM.1C00735},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Wang22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangBG22,
author = {Xiaocong Wang and
Lihua Bie and
Jun Gao},
title = {Structural Insights into the Cofactor Role of Heparin/Heparan Sulfate
in Binding between the SARS-CoV-2 Spike Protein and Host Angiotensin-Converting
Enzyme {II}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {656--667},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01484},
doi = {10.1021/ACS.JCIM.1C01484},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangBG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangCHLS22,
author = {Shuang Wang and
Wenqi Chen and
Peifu Han and
Xue Li and
Tao Song},
title = {{RGN:} Residue-Based Graph Attention and Convolutional Network for
Protein-Protein Interaction Site Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5961--5974},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01092},
doi = {10.1021/ACS.JCIM.2C01092},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangCHLS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangD22,
author = {Jian Wang and
Nikolay V. Dokholyan},
title = {Yuel: Improving the Generalizability of Structure-Free Compound-Protein
Interaction Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {463--471},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01531},
doi = {10.1021/ACS.JCIM.1C01531},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangEZ22,
author = {Shu dong Wang and
Leif A. Eriksson and
Ru bo Zhang},
title = {Dynamics of 5R-Tg Base Flipping in {DNA} Duplexes Based on Simulations{\unicode{9472}}Agreement
with Experiments and Beyond},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {386--398},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01169},
doi = {10.1021/ACS.JCIM.1C01169},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangEZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangJ22,
author = {Zhen Wang and
Haitao Ji},
title = {Characterization of Hydrophilic {\(\alpha\)}-Helical Hot Spots on
the Protein-Protein Interaction Interfaces for the Design of {\(\alpha\)}-Helix
Mimetics},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1873--1890},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01556},
doi = {10.1021/ACS.JCIM.1C01556},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangJNNVKS22,
author = {Beibei Wang and
Shane Jackson and
Aiichiro Nakano and
Ken{-}ichi Nomura and
Priya Vashishta and
Rajiv K. Kalia and
Mark Stevens},
title = {Neural Network for Principle of Least Action},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3346--3351},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00515},
doi = {10.1021/ACS.JCIM.2C00515},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangJNNVKS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangKBTF22,
author = {Shunyang Wang and
Tobias Kind and
Parker Ladd Bremer and
Dean J. Tantillo and
Oliver Fiehn},
title = {Beyond the Ground State: Predicting Electron Ionization Mass Spectra
Using Excited-State Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4403--4410},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00597},
doi = {10.1021/ACS.JCIM.2C00597},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangKBTF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangKBW22,
author = {Yuxiang Wang and
Alper Kiziltas and
Patrick Blanchard and
Tiffany R. Walsh},
title = {ContactAngleCalculator: An Automated, Parametrized, and Flexible Code
for Contact Angle Estimation in Visual Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6302--6308},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00408},
doi = {10.1021/ACS.JCIM.2C00408},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangKBW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangKLSLRMHTMPR22,
author = {Shuzhe Wang and
Kajo Krummenacher and
Gregory A. Landrum and
Benjamin D. Sellers and
Paola Di Lello and
Sarah J. Robinson and
Bryan Martin and
Jeffrey K. Holden and
Jeffrey Y. K. Tom and
Anastasia C. Murthy and
Nataliya Popovych and
Sereina Riniker},
title = {Incorporating NOE-Derived Distances in Conformer Generation of Cyclic
Peptides with Distance Geometry},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {472--485},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01165},
doi = {10.1021/ACS.JCIM.1C01165},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangKLSLRMHTMPR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangLMCB22,
author = {Lin Wang and
Fenglei Li and
Xin{-}yue Ma and
Yong Cang and
Fang Bai},
title = {PPI-Miner: {A} Structure and Sequence Motif Co-Driven Protein-Protein
Interaction Mining and Modeling Computational Method},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6160--6171},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01033},
doi = {10.1021/ACS.JCIM.2C01033},
timestamp = {Tue, 14 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangLMCB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangLWZL22,
author = {Yijing Wang and
Xinyi Li and
Jingjing Wei and
Xue Zhang and
Yongjun Liu},
title = {Mechanism of Sugar Ring Contraction and Closure Catalyzed by UDP-d-apiose/UDP-d-xylose
Synthase {(UAXS)}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {632--646},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01408},
doi = {10.1021/ACS.JCIM.1C01408},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangLWZL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangMLF22,
author = {Yuyang Wang and
Rishikesh Magar and
Chen Liang and
Amir Barati Farimani},
title = {Improving Molecular Contrastive Learning via Faulty Negative Mitigation
and Decomposed Fragment Contrast},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2713--2725},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00495},
doi = {10.1021/ACS.JCIM.2C00495},
timestamp = {Thu, 28 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangMLF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangMYHCZZXSS22,
author = {Yuhong Wang and
Samuel G. Michael and
Shyh{-}Ming Yang and
Ruili Huang and
Kennie Cruz{-}Gutierrez and
Yaqing Zhang and
Jinghua Zhao and
Menghang Xia and
Paul Shinn and
Hongmao Sun},
title = {Retro Drug Design: From Target Properties to Molecular Structures},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2659--2669},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00123},
doi = {10.1021/ACS.JCIM.2C00123},
timestamp = {Wed, 27 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangMYHCZZXSS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangPZWXJ22,
author = {Hao Wang and
Xiaolin Pan and
Yueqing Zhang and
Xingyu Wang and
Xudong Xiao and
Changge Ji},
title = {MolHyb: {A} Web Server for Structure-Based Drug Design by Molecular
Hybridization},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {2916--2922},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00443},
doi = {10.1021/ACS.JCIM.2C00443},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangPZWXJ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangSC22,
author = {Ke Wang and
Xueguang Shao and
Wensheng Cai},
title = {Binding Models of A{\(\beta\)}42 Peptide with Membranes Explored by
Molecular Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6482--6493},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00444},
doi = {10.1021/ACS.JCIM.2C00444},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangSC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangWTWTYGHHS22,
author = {Qinghua Wang and
Zhe Wang and
Sheng Tian and
Lingling Wang and
Rongfan Tang and
Yang Yu and
Jingxuan Ge and
Tingjun Hou and
Haiping Hao and
Huiyong Sun},
title = {Determination of Molecule Category of Ligands Targeting the Ligand-Binding
Pocket of Nuclear Receptors with Structural Elucidation and Machine
Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {3993--4007},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00851},
doi = {10.1021/ACS.JCIM.2C00851},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangWTWTYGHHS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangWZJW22,
author = {Yibo Wang and
Siru Wu and
Cong Zhang and
Yushan Jin and
Xiaohui Wang},
title = {Dissecting the Role of \emph{N}-Glycan at {N413} in Toll-like Receptor
3 via Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5258--5266},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00818},
doi = {10.1021/ACS.JCIM.1C00818},
timestamp = {Fri, 17 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangWZJW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangWZXWZ22,
author = {Ying Wang and
Huan Wang and
Yupeng Zhang and
Feng Xu and
Jian Wang and
Fengjiao Zhang},
title = {Stepwise Strategy to Identify Thrombin as a Hydrolytic Substrate for
Nattokinase},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5780--5793},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00978},
doi = {10.1021/ACS.JCIM.2C00978},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangWZXWZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangXZD22,
author = {Lingyan Wang and
Kun Xi and
Lizhe Zhu and
Lin{-}Tai Da},
title = {{DNA} Deformation Exerted by Regulatory DNA-Binding Motifs in Human
Alkyladenine {DNA} Glycosylase Promotes Base Flipping},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3213--3226},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00091},
doi = {10.1021/ACS.JCIM.2C00091},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangXZD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangYC22,
author = {Xueying Wang and
Shuguang Yuan and
H. C. Stephen Chan},
title = {Translocation Mechanism of Allosteric Sodium Ions in {\(\beta\)}\({}_{\mbox{2}}\)-Adrenoceptor},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {3090--3095},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00170},
doi = {10.1021/ACS.JCIM.2C00170},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangYC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangZJLLWPQCY22,
author = {Penglei Wang and
Shuangjia Zheng and
Yize Jiang and
Chengtao Li and
Junhong Liu and
Chang Wen and
Atanas Patronov and
Dahong Qian and
Hongming Chen and
Yuedong Yang},
title = {Structure-Aware Multimodal Deep Learning for Drug-Protein Interaction
Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1308--1317},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00060},
doi = {10.1021/ACS.JCIM.2C00060},
timestamp = {Wed, 27 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangZJLLWPQCY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangZT22,
author = {Beibei Wang and
Changqing Zhong and
D. Peter Tieleman},
title = {Supramolecular Organization of SARS-CoV and SARS-CoV-2 Virions Revealed
by Coarse-Grained Models of Intact Virus Envelopes},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {176--186},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01240},
doi = {10.1021/ACS.JCIM.1C01240},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangZT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WarrNNR22,
author = {Wendy A. Warr and
Marc C. Nicklaus and
Christos A. Nicolaou and
Matthias Rarey},
title = {Exploration of Ultralarge Compound Collections for Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2021--2034},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00224},
doi = {10.1021/ACS.JCIM.2C00224},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WarrNNR22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WedelstedtGK22,
author = {Alexander von Wedelstedt and
Gunther Goebel and
Grit Kalies},
title = {{MOF-VR:} {A} Virtual Reality Program for Performing and Visualizing
Immersive Molecular Dynamics Simulations of Guest Molecules in Metal-Organic
Frameworks},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1154--1159},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00158},
doi = {10.1021/ACS.JCIM.2C00158},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WedelstedtGK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WeerakoonCMTZ22,
author = {Dhanushka Weerakoon and
Rodrigo J. Carbajo and
Leonardo De Maria and
Christian Tyrchan and
Hongtao Zhao},
title = {Impact of {PROTAC} Linker Plasticity on the Solution Conformations
and Dissociation of the Ternary Complex},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {340--349},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01036},
doi = {10.1021/ACS.JCIM.1C01036},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WeerakoonCMTZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WeiSWZ22,
author = {Guo{-}Wei Wei and
Thereza A. Soares and
Habibah A. Wahab and
Feng Zhu},
title = {Computational Chemistry in Asia},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5035--5037},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01050},
doi = {10.1021/ACS.JCIM.2C01050},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WeiSWZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WeiZM22,
author = {Guo{-}Wei Wei and
Feng Zhu and
Kenneth M. Merz Jr.},
title = {Editorial on Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {3941},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01031},
doi = {10.1021/ACS.JCIM.2C01031},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WeiZM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WenzBSAGFK22,
author = {Marius T. Wenz and
Miriam Bertazzon and
Jana Sticht and
Stevan Aleksic and
Daniela Gjorgjevikj and
Christian Freund and
Bettina G. Keller},
title = {Target Recognition in Tandem {WW} Domains: Complex Structures for
Parallel and Antiparallel Ligand Orientation in h-FBP21 Tandem {WW}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6586--6601},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01426},
doi = {10.1021/ACS.JCIM.1C01426},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WenzBSAGFK22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WesthuizenSRP22,
author = {C. Johan van der Westhuizen and
Andr{\'{e}} Stander and
Darren L. Riley and
Jenny{-}Lee Panayides},
title = {Discovery of Novel Acetylcholinesterase Inhibitors by Virtual Screening,
In Vitro Screening, and Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
pages = {1550--1572},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01443},
doi = {10.1021/ACS.JCIM.1C01443},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WesthuizenSRP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WezenCEWBTDMKGI22,
author = {Xavier Chee Wezen and
Aneesh Chandran and
Rohan Sakariah Eapen and
Elaine Waters and
Laura Bricio{-}Moreno and
Tommaso Tosi and
Stephen Dolan and
Charlotte Millership and
Aras Kadioglu and
Angelika Gr{\"{u}}ndling and
Laura S. Itzhaki and
Martin Welch and
Taufiq Rahman},
title = {Structure-Based Discovery of Lipoteichoic Acid Synthase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2586--2599},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00300},
doi = {10.1021/ACS.JCIM.2C00300},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WezenCEWBTDMKGI22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Williams-Noonan22,
author = {Billy J. Williams{-}Noonan and
Melissa N. Speer and
Tu C. Le and
Maiada M. Sadek and
Philip E. Thompson and
Raymond S. Norton and
Elizabeth Yuriev and
Nicholas Barlow and
David K. Chalmers and
Irene Yarovsky},
title = {Membrane Permeating Macrocycles: Design Guidelines from Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4605--4619},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00809},
doi = {10.1021/ACS.JCIM.2C00809},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Williams-Noonan22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WoodwardBH22,
author = {Daniel J. Woodward and
Anthony R. Bradley and
Willem P. van Hoorn},
title = {Coverage Score: {A} Model Agnostic Method to Efficiently Explore Chemical
Space},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4391--4402},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00258},
doi = {10.1021/ACS.JCIM.2C00258},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WoodwardBH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WuCZQWZWXLD22,
author = {Zhipeng Wu and
Xiang Cai and
Chengyun Zhang and
Haoran Qiao and
Yejian Wu and
Yun Zhang and
Xinqiao Wang and
Haiying Xie and
Feng Luo and
Hongliang Duan},
title = {Self-Supervised Molecular Pretraining Strategy for Low-Resource Reaction
Prediction Scenarios},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4579--4590},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00588},
doi = {10.1021/ACS.JCIM.2C00588},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WuCZQWZWXLD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WuWWZDKCHH22,
author = {Jialu Wu and
Junmei Wang and
Zhenxing Wu and
Shengyu Zhang and
Yafeng Deng and
Yu Kang and
Dong{-}Sheng Cao and
Chang{-}Yu Hsieh and
Tingjun Hou},
title = {ALipSol: An Attention-Driven Mixture-of-Experts Model for Lipophilicity
and Solubility Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {5975--5987},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01290},
doi = {10.1021/ACS.JCIM.2C01290},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WuWWZDKCHH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
year = {2022},
url = {https://doi.org/10.1021/civ062i001\_1544212},
doi = {10.1021/CIV062I001\_1544212},
timestamp = {Wed, 23 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22a,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
year = {2022},
url = {https://doi.org/10.1021/civ062i001\_1544236},
doi = {10.1021/CIV062I001\_1544236},
timestamp = {Wed, 23 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22aa,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
year = {2022},
url = {https://doi.org/10.1021/civ062i022\_1633597},
doi = {10.1021/CIV062I022\_1633597},
timestamp = {Tue, 03 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22aa.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22ab,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
year = {2022},
url = {https://doi.org/10.1021/civ062i024\_1642441},
doi = {10.1021/CIV062I024\_1642441},
timestamp = {Sat, 14 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22ab.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22ac,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
year = {2022},
url = {https://doi.org/10.1021/civ062i024\_1642442},
doi = {10.1021/CIV062I024\_1642442},
timestamp = {Sat, 14 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22ac.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22b,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
year = {2022},
url = {https://doi.org/10.1021/civ062i002\_1549236},
doi = {10.1021/CIV062I002\_1549236},
timestamp = {Wed, 23 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22b.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22c,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
year = {2022},
url = {https://doi.org/10.1021/civ062i002\_1549237},
doi = {10.1021/CIV062I002\_1549237},
timestamp = {Wed, 23 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22c.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22d,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
year = {2022},
url = {https://doi.org/10.1021/civ062i003\_1555134},
doi = {10.1021/CIV062I003\_1555134},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22d.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22e,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
year = {2022},
url = {https://doi.org/10.1021/civ062i003\_1555133},
doi = {10.1021/CIV062I003\_1555133},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22e.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22f,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
year = {2022},
url = {https://doi.org/10.1021/civ062i004\_1559367},
doi = {10.1021/CIV062I004\_1559367},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22f.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22g,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
year = {2022},
url = {https://doi.org/10.1021/civ062i004\_1559426},
doi = {10.1021/CIV062I004\_1559426},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22g.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22h,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
year = {2022},
url = {https://doi.org/10.1021/civ062i005\_1563867},
doi = {10.1021/CIV062I005\_1563867},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22h.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22i,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
year = {2022},
url = {https://doi.org/10.1021/civ062i005\_1563929},
doi = {10.1021/CIV062I005\_1563929},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22i.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22j,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
year = {2022},
url = {https://doi.org/10.1021/civ062i006\_1567076},
doi = {10.1021/CIV062I006\_1567076},
timestamp = {Wed, 27 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22j.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22k,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {6},
year = {2022},
url = {https://doi.org/10.1021/civ062i006\_1567099},
doi = {10.1021/CIV062I006\_1567099},
timestamp = {Wed, 27 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22k.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22l,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
year = {2022},
url = {https://doi.org/10.1021/civ062i007\_1569920},
doi = {10.1021/CIV062I007\_1569920},
timestamp = {Wed, 27 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22l.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22m,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
year = {2022},
url = {https://doi.org/10.1021/civ062i007\_1570092},
doi = {10.1021/CIV062I007\_1570092},
timestamp = {Wed, 27 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22m.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22n,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
year = {2022},
url = {https://doi.org/10.1021/civ062i009\_1577760},
doi = {10.1021/CIV062I009\_1577760},
timestamp = {Fri, 03 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22n.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22o,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
year = {2022},
url = {https://doi.org/10.1021/civ062i009\_1577784},
doi = {10.1021/CIV062I009\_1577784},
timestamp = {Fri, 03 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22o.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22p,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
year = {2022},
url = {https://doi.org/10.1021/civ062i010\_1581819},
doi = {10.1021/CIV062I010\_1581819},
timestamp = {Fri, 03 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22p.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22q,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
year = {2022},
url = {https://doi.org/10.1021/civ062i010\_1581783},
doi = {10.1021/CIV062I010\_1581783},
timestamp = {Fri, 03 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22q.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22r,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
year = {2022},
url = {https://doi.org/10.1021/civ062i012\_1590899},
doi = {10.1021/CIV062I012\_1590899},
timestamp = {Wed, 06 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22r.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22s,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
year = {2022},
url = {https://doi.org/10.1021/civ062i012\_1590872},
doi = {10.1021/CIV062I012\_1590872},
timestamp = {Wed, 06 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22s.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22t,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
year = {2022},
url = {https://doi.org/10.1021/civ062i013\_1594571},
doi = {10.1021/CIV062I013\_1594571},
timestamp = {Thu, 04 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22t.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22u,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
year = {2022},
url = {https://doi.org/10.1021/civ062i013\_1594572},
doi = {10.1021/CIV062I013\_1594572},
timestamp = {Thu, 04 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22u.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22v,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
year = {2022},
url = {https://doi.org/10.1021/civ062i014\_1598562},
doi = {10.1021/CIV062I014\_1598562},
timestamp = {Thu, 04 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22v.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22w,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
year = {2022},
url = {https://doi.org/10.1021/civ062i014\_1598563},
doi = {10.1021/CIV062I014\_1598563},
timestamp = {Thu, 04 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X22w.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22x,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
year = {2022},
url = {https://doi.org/10.1021/civ062i020\_1624044},
doi = {10.1021/CIV062I020\_1624044},
timestamp = {Tue, 15 Nov 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22x.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22y,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
year = {2022},
url = {https://doi.org/10.1021/civ062i020\_1624066},
doi = {10.1021/CIV062I020\_1624066},
timestamp = {Tue, 15 Nov 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22y.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X22z,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
year = {2022},
url = {https://doi.org/10.1021/civ062i022\_1633596},
doi = {10.1021/CIV062I022\_1633596},
timestamp = {Tue, 03 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X22z.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XieWLLP22,
author = {Weixin Xie and
Fanhao Wang and
Yibo Li and
Luhua Lai and
Jianfeng Pei},
title = {Advances and Challenges in De Novo Drug Design Using Three-Dimensional
Deep Generative Models},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2269--2279},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00042},
doi = {10.1021/ACS.JCIM.2C00042},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XieWLLP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XieWXDL22,
author = {Juan Xie and
Shiwei Wang and
Youjun Xu and
Minghua Deng and
Luhua Lai},
title = {Uncovering the Dominant Motion Modes of Allosteric Regulation Improves
Allosteric Site Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {187--195},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01267},
doi = {10.1021/ACS.JCIM.1C01267},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XieWXDL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuCLLLL22,
author = {Pengcheng Xu and
Dongping Chang and
Tian Lu and
Long Li and
Minjie Li and
Wencong Lu},
title = {Search for ABO\({}_{\mbox{3}}\) Type Ferroelectric Perovskites with
Targeted Multi-Properties by Machine Learning Strategies},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5038--5049},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00566},
doi = {10.1021/ACS.JCIM.1C00566},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XuCLLLL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuXCZZHLHLZHZZZ22,
author = {Youjun Xu and
Jinchuan Xiao and
Chia{-}Han Chou and
Jianhang Zhang and
Jintao Zhu and
Qiwan Hu and
Hemin Li and
Ningsheng Han and
Bingyu Liu and
Shuaipeng Zhang and
Jinyu Han and
Zhen Zhang and
Shuhao Zhang and
Weilin Zhang and
Luhua Lai and
Jianfeng Pei},
title = {MolMiner: You Only Look Once for Chemical Structure Recognition},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5321--5328},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00733},
doi = {10.1021/ACS.JCIM.2C00733},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XuXCZZHLHLZHZZZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuZ22,
author = {Xianjin Xu and
Xiaoqin Zou},
title = {Predicting Protein-Peptide Complex Structures by Accounting for Peptide
Flexibility and the Physicochemical Environment},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {27--39},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00836},
doi = {10.1021/ACS.JCIM.1C00836},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XuZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YadavKTGD22,
author = {Shalini Yadav and
Vandana Kardam and
Ankita Tripathi and
Shruti T. G and
Kshatresh Dutta Dubey},
title = {The Performance of Different Water Models on the Structure and Function
of Cytochrome {P450} Enzymes},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6679--6690},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00505},
doi = {10.1021/ACS.JCIM.2C00505},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YadavKTGD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YadavSSKD22,
author = {Shalini Yadav and
Sason Shaik and
Shakir Ali Siddiqui and
Surajit Kalita and
Kshatresh Dutta Dubey},
title = {Local Electric Fields Dictate Function: The Different Product Selectivities
Observed for Fatty Acid Oxidation by Two Deceptively Very Similar
P450-Peroxygenases OleT and BS{\(\beta\)}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {1025--1035},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01453},
doi = {10.1021/ACS.JCIM.1C01453},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YadavSSKD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YamamotoYS22,
author = {Kazuki Z. Yamamoto and
Nobuaki Yasuo and
Masakazu Sekijima},
title = {Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico
and In Vitro Approach Avoiding Peptidyl Secondary Amides},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {350--358},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01087},
doi = {10.1021/ACS.JCIM.1C01087},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YamamotoYS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YanL22,
author = {Lijuan Yan and
Yongjun Liu},
title = {Mechanistic Insights into the Anaerobic Degradation of Globally Abundant
Dihydroxypropanesulfonate Catalyzed by the DHPS-Sulfolyase (HpsG)},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2880--2888},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00174},
doi = {10.1021/ACS.JCIM.2C00174},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YanL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YanLLWGWWC22,
author = {Xu Yan and
Yingfeng Lu and
Zhen Li and
Qing Wei and
Xin Gao and
Sheng Wang and
Song Wu and
Shuguang Cui},
title = {PointSite: {A} Point Cloud Segmentation Tool for Identification of
Protein Ligand Binding Atoms},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2835--2845},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01512},
doi = {10.1021/ACS.JCIM.1C01512},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YanLLWGWWC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YanRGCZCY22,
author = {Bailu Yan and
Xinchun Ran and
Anvita Gollu and
Zihao Cheng and
Xiang Zhou and
Yiwen Chen and
Zhongyue J. Yang},
title = {IntEnzyDB: an Integrated Structure-Kinetics Enzymology Database},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5841--5848},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01139},
doi = {10.1021/ACS.JCIM.2C01139},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YanRGCZCY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangHH22,
author = {Tianyi Yang and
Li Han and
Shuanghong Huo},
title = {Dynamics and Allosteric Information Pathways of Unphosphorylated c-Cbl},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6148--6159},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01022},
doi = {10.1021/ACS.JCIM.2C01022},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YangHH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangHYMME22,
author = {Bo Yang and
David Hawley and
Jianhua Yao and
Camille May and
Jose E. Mendez{-}Arroyo and
Daniel H. Ess},
title = {Demonstration of High-Throughput Building Block and Composition Analysis
of Metal-Organic Frameworks},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {19},
pages = {4672--4679},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00937},
doi = {10.1021/ACS.JCIM.2C00937},
timestamp = {Mon, 05 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YangHYMME22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangLBHSFLW22,
author = {Wei{-}Hua Yang and
Ya{-}Meng Li and
Jian{-}Xiang Bi and
Rao Huang and
Gui{-}Fang Shao and
Tian{-}E. Fan and
Tun{-}Dong Liu and
Yu{-}Hua Wen},
title = {An Improved Self-Adaptive Differential Evolution with the Neighborhood
Search Algorithm for Global Optimization of Bimetallic Clusters},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2398--2408},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01570},
doi = {10.1021/ACS.JCIM.1C01570},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangLBHSFLW22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangLXLZZWZZCWZ22,
author = {Xin Yang and
Guifeng Lin and
Anjie Xia and
Jingming Liu and
Shiyu Zhang and
Pei Zhou and
Yiwei Wang and
Jiahao Zhang and
Yangli Zhou and
Pei Chen and
Yifei Wang and
Tao Zheng and
Linli Li and
Sheng{-}Yong Yang},
title = {Discovery of Small Molecule Agonist of Gonadotropin-Releasing Hormone
Receptor (GnRH1R)},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {5009--5022},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00639},
doi = {10.1021/ACS.JCIM.2C00639},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangLXLZZWZZCWZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangWYKHHL22,
author = {Yuwei Yang and
Zhenxing Wu and
Xiaojun Yao and
Yu Kang and
Tingjun Hou and
Chang{-}Yu Hsieh and
Huanxiang Liu},
title = {Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular
Generation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {13},
pages = {3191--3199},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00671},
doi = {10.1021/ACS.JCIM.2C00671},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangWYKHHL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangZ22,
author = {Chao Yang and
Yingkai Zhang},
title = {Delta Machine Learning to Improve Scoring-Ranking-Screening Performances
of Protein-Ligand Scoring Functions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2696--2712},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00485},
doi = {10.1021/ACS.JCIM.2C00485},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YasudaMSH22,
author = {Takunori Yasuda and
Rikuri Morita and
Yasuteru Shigeta and
Ryuhei Harada},
title = {Structural Validation by the \emph{G}-Factor Properly Regulates Boost
Potentials Imposed in Conformational Sampling of Proteins},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3442--3452},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00573},
doi = {10.1021/ACS.JCIM.2C00573},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YasudaMSH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YasudaMSH22a,
author = {Takunori Yasuda and
Rikuri Morita and
Yasuteru Shigeta and
Ryuhei Harada},
title = {Protein Structure Validation Derives a Smart Conformational Search
in a Physically Relevant Configurational Subspace},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6217--6227},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01173},
doi = {10.1021/ACS.JCIM.2C01173},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YasudaMSH22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YokelsonTRLD22,
author = {Dewi Yokelson and
Nikolay V. Tkachenko and
Robert Robey and
Ying Wai Li and
Pavel A. Dub},
title = {Performance Analysis of {CP2K} Code for Ab Initio Molecular Dynamics
on CPUs and GPUs},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {10},
pages = {2378--2386},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01538},
doi = {10.1021/ACS.JCIM.1C01538},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YokelsonTRLD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YoshidaMMKFKOKG22,
author = {Norio Yoshida and
Yutaka Maruyama and
Ayori Mitsutake and
Akiyoshi Kuroda and
Ryo Fujiki and
Kodai Kanemaru and
Daisuke Okamoto and
Alexander E. Kobryn and
Sergey Gusarov and
Haruyuki Nakano},
title = {Computational Analysis of the SARS-CoV-2 RBD-ACE2-Binding Process
Based on {MD} and the 3D-RISM Theory},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2889--2898},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00192},
doi = {10.1021/ACS.JCIM.2C00192},
timestamp = {Mon, 01 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YoshidaMMKFKOKG22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YoshizawaISOHT22,
author = {Tatsuya Yoshizawa and
Shoichi Ishida and
Tomohiro Sato and
Masateru Ohta and
Teruki Honma and
Kei Terayama},
title = {Selective Inhibitor Design for Kinase Homologs Using Multiobjective
Monte Carlo Tree Search},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5351--5360},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00787},
doi = {10.1021/ACS.JCIM.2C00787},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YoshizawaISOHT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YoungGD22,
author = {Jade Young and
Neerja Garikipati and
Jacob D. Durrant},
title = {{BINANA} 2: Characterizing Receptor/Ligand Interactions in Python
and JavaScript},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {753--760},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01461},
doi = {10.1021/ACS.JCIM.1C01461},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YoungGD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuWZGKCWH22,
author = {Jiahui Yu and
Jike Wang and
Hong Zhao and
Junbo Gao and
Yu Kang and
Dong{-}Sheng Cao and
Zhe Wang and
Tingjun Hou},
title = {Organic Compound Synthetic Accessibility Prediction Based on the Graph
Attention Mechanism},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {2973--2986},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00038},
doi = {10.1021/ACS.JCIM.2C00038},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YuWZGKCWH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuanYCLSZ22,
author = {Yongna Yuan and
Haoqiu Yan and
Zeyang Cui and
Zhenyu Liu and
Wei Su and
Ruisheng Zhang},
title = {Quantum Chemical Calculations with Machine Learning for Multipolar
Electrostatics Prediction in {RNA:} An Application to Pentose},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4122--4133},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00747},
doi = {10.1021/ACS.JCIM.2C00747},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YuanYCLSZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZabolotnaBHLMKV22,
author = {Yuliana Zabolotna and
Fanny Bonach{\'{e}}ra and
Dragos Horvath and
Arkadii I. Lin and
Gilles Marcou and
Olga Klimchuk and
Alexandre Varnek},
title = {Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for
Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4537--4548},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00509},
doi = {10.1021/ACS.JCIM.2C00509},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZabolotnaBHLMKV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZabolotnaVRGHKO22,
author = {Yuliana Zabolotna and
Dmitriy M. Volochnyuk and
Sergey V. Ryabukhin and
Kostiantyn Gavrylenko and
Dragos Horvath and
Olga Klimchuk and
Oleksandr Oksiuta and
Gilles Marcou and
Alexandre Varnek},
title = {SynthI: {A} New Open-Source Tool for Synthon-Based Library Design},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2151--2163},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00754},
doi = {10.1021/ACS.JCIM.1C00754},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZabolotnaVRGHKO22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZabolotnaVRHGMM22,
author = {Yuliana Zabolotna and
Dmitriy M. Volochnyuk and
Sergey V. Ryabukhin and
Dragos Horvath and
Konstantin S. Gavrilenko and
Gilles Marcou and
Yurii S. Moroz and
Oleksandr Oksiuta and
Alexandre Varnek},
title = {A Close-up Look at the Chemical Space of Commercially Available Building
Blocks for Medicinal Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2171--2185},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00811},
doi = {10.1021/ACS.JCIM.1C00811},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZabolotnaVRHGMM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Zahoranszky-Kohalmi22,
author = {Gergely Zahor{\'{a}}nszky{-}K{\"{o}}halmi and
Vishal B. Siramshetty and
Praveen Kumar and
Manideep Gurumurthy and
Busola Grillo and
Biju Mathew and
Dimitrios Metaxatos and
Mark Backus and
Tim Mierzwa and
Reid Simon and
Ivan Grishagin and
Laura Brovold and
Ewy A Math{\'{e}} and
Matthew D. Hall and
Samuel G. Michael and
Alexander G. Godfrey and
Jordi Mestres and
Lars Juhl Jensen and
Tudor I. Oprea},
title = {A Workflow of Integrated Resources to Catalyze Network Pharmacology
Driven {COVID-19} Research},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {718--729},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00431},
doi = {10.1021/ACS.JCIM.1C00431},
timestamp = {Fri, 15 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Zahoranszky-Kohalmi22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Zahoranszky-Kohalmi22a,
author = {Gergely Zahor{\'{a}}nszky{-}K{\"{o}}halmi and
Nikita Lysov and
Ilia Vorontcov and
Jeffrey Wang and
Jeyaraman Soundararajan and
Dimitrios Metaxotos and
Biju Mathew and
Rafat Sarosh and
Samuel G. Michael and
Alexander G. Godfrey},
title = {Algorithm for the Pruning of Synthesis Graphs},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2226--2238},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01202},
doi = {10.1021/ACS.JCIM.1C01202},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Zahoranszky-Kohalmi22a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZangTHWSWYD22,
author = {Yongjun Zang and
Luyang Tai and
Yuanyang Hu and
Yu Wang and
Hongbin Sun and
Xiaoan Wen and
Haoliang Yuan and
Liang Dai},
title = {Discovery of a Novel Macrocyclic {ATP} Citrate Lyase Inhibitor},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {12},
pages = {3123--3132},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00345},
doi = {10.1021/ACS.JCIM.2C00345},
timestamp = {Mon, 25 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZangTHWSWYD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZangWHKZLZYZ22,
author = {Yongjian Zang and
He Wang and
Dongxiao Hao and
Ying Kang and
Jianwen Zhang and
Xuhua Li and
Lei Zhang and
Zhiwei Yang and
Shengli Zhang},
title = {p38{\(\alpha\)} Kinase Auto-Activation through Its Conformational
Transition Induced by Tyr323 Phosphorylation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6639--6648},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00236},
doi = {10.1021/ACS.JCIM.2C00236},
timestamp = {Tue, 19 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZangWHKZLZYZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZariquieyJVVTH22,
author = {Francesc Saban{\'{e}}s Zariquiey and
Edgar Jacoby and
Ann Vos and
Herman W. T. van Vlijmen and
Gary Tresadern and
Jeremy N. Harvey},
title = {Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the
Perspective of Docking Virtual Screening Applications for Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {533--543},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01164},
doi = {10.1021/ACS.JCIM.1C01164},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZariquieyJVVTH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZechB22,
author = {Alexander Zech and
Timur Bazhirov},
title = {CateCom: {A} Practical Data-Centric Approach to Categorization of
Computational Models},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {5},
pages = {1268--1281},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00112},
doi = {10.1021/ACS.JCIM.2C00112},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZechB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangC22,
author = {Jie Zhang and
Hongming Chen},
title = {\emph{De Novo} Molecule Design Using Molecular Generative Models Constrained
by Ligand-Protein Interactions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3291--3306},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00177},
doi = {10.1021/ACS.JCIM.2C00177},
timestamp = {Mon, 19 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangCCXLGP22,
author = {Fuhui Zhang and
Xin Chen and
Jianfang Chen and
Yanjiani Xu and
Shiqi Li and
Yanzhi Guo and
Xuemei Pu},
title = {Probing Allosteric Regulation Mechanism of {W7.35} on Agonist-Induced
Activity for {\(\mu\)}OR by Mutation Simulation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5120--5135},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00650},
doi = {10.1021/ACS.JCIM.1C00650},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangCCXLGP22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangH22,
author = {Wenyi Zhang and
Jing Huang},
title = {EViS: An Enhanced Virtual Screening Approach Based on Pocket-Ligand
Similarity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {498--510},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00944},
doi = {10.1021/ACS.JCIM.1C00944},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangKI22,
author = {Han Zhang and
Seonghoon Kim and
Wonpil Im},
title = {Practical Guidance for Consensus Scoring and Force Field Selection
in Protein-Ligand Binding Free Energy Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6084--6093},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01115},
doi = {10.1021/ACS.JCIM.2C01115},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangKI22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangLC22,
author = {Yumeng Zhang and
Xiaorong Liu and
Jianhan Chen},
title = {Toward Accurate Coarse-Grained Simulations of Disordered Proteins
and Their Dynamic Interactions},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4523--4536},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00974},
doi = {10.1021/ACS.JCIM.2C00974},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangLC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangLZWH22,
author = {Jinze Zhang and
Hao Li and
Xuejun Zhao and
Qilong Wu and
Sheng{-}You Huang},
title = {Holo Protein Conformation Generation from Apo Structures by Ligand
Binding Site Refinement},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5806--5820},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00895},
doi = {10.1021/ACS.JCIM.2C00895},
timestamp = {Mon, 27 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangLZWH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangMWQZ22,
author = {Xudong Zhang and
Jun Mao and
Min Wei and
Yifei Qi and
John Z. H. Zhang},
title = {HergSPred: Accurate Classification of hERG Blockers/Nonblockers with
Machine-Learning Models},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1830--1839},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00256},
doi = {10.1021/ACS.JCIM.2C00256},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangMWQZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangNFLZHNL22,
author = {Hao Zhang and
Duan Ni and
Jigang Fan and
Minyu Li and
Jian Zhang and
Chen Hua and
Ruth Nussinov and
Shaoyong Lu},
title = {Markov State Models and Molecular Dynamics Simulations Reveal the
Conformational Transition of the Intrinsically Disordered Hypervariable
Region of K-Ras4B to the Ordered Conformation},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4222--4231},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00591},
doi = {10.1021/ACS.JCIM.2C00591},
timestamp = {Tue, 20 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangNFLZHNL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangTXBYSCL22,
author = {She Zhang and
Jeffrey P. Thompson and
Junchao Xia and
Anthony T. Bogetti and
Forrest York and
A. Geoffrey Skillman and
Lillian T. Chong and
David N. LeBard},
title = {Mechanistic Insights into Passive Membrane Permeability of Drug-like
Molecules from a Weighted Ensemble of Trajectories},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1891--1904},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01540},
doi = {10.1021/ACS.JCIM.1C01540},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangTXBYSCL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangWSVF22,
author = {Yue Zhang and
Cong Wang and
Mya Soukaseum and
Dionisios G. Vlachos and
Hui Fang},
title = {Unleashing the Power of Knowledge Extraction from Scientific Literature
in Catalysis},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3316--3330},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00359},
doi = {10.1021/ACS.JCIM.2C00359},
timestamp = {Thu, 28 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangWSVF22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangXZ22,
author = {Dongdong Zhang and
Song Xia and
Yingkai Zhang},
title = {Accurate Prediction of Aqueous Free Solvation Energies Using 3D Atomic
Feature-Based Graph Neural Network with Transfer Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {8},
pages = {1840--1848},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00260},
doi = {10.1021/ACS.JCIM.2C00260},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangXZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangYLXSY22,
author = {Lu{-}Xing Zhang and
He Yan and
Yan Liu and
Jian Xu and
Jiangning Song and
Dong{-}Jun Yu},
title = {Enhancing Characteristic Gene Selection and Tumor Classification by
the Robust Laplacian Supervised Discriminative Sparse {PCA}},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1794--1807},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01403},
doi = {10.1021/ACS.JCIM.1C01403},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangYLXSY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangZHLWXLY22,
author = {Haiyi Zhang and
Xiyao Zhang and
Guanhong Huang and
Feifei Li and
Fengmei Wu and
Chunfang Xie and
Daling Liu and
Dongsheng Yao},
title = {Screening ssDNA Aptamers Against Human Vascular Endothelial Factor
165 via Semirational Design},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {20},
pages = {4983--4991},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00836},
doi = {10.1021/ACS.JCIM.2C00836},
timestamp = {Fri, 09 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangZHLWXLY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhaoC22,
author = {Jiuyang Zhao and
Jacqueline M. Cole},
title = {Reconstructing Chromatic-Dispersion Relations and Predicting Refractive
Indices Using Text Mining and Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {11},
pages = {2670--2684},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00253},
doi = {10.1021/ACS.JCIM.2C00253},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhaoC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhaoCDHGLGD22,
author = {Yunshuo Zhao and
Xiaotong Chen and
Zhe Ding and
Chuanjie He and
Guanfei Gao and
Sifan Lyu and
Yanfeng Gao and
Jiangfeng Du},
title = {Identification of Novel {CD39} Inhibitors Based on Virtual Screening
and Enzymatic Assays},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {21},
pages = {5289--5304},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00590},
doi = {10.1021/ACS.JCIM.1C00590},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhaoCDHGLGD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhaoPWMZ22,
author = {Liming Zhao and
Mengchen Pu and
Huting Wang and
Xiangyu Ma and
Yingsheng J. Zhang},
title = {Modified Electrostatic Complementary Score Function and Its Application
Boundary Exploration in Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4420--4426},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00616},
doi = {10.1021/ACS.JCIM.2C00616},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhaoPWMZ22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhaoSZCHZGCHL22,
author = {Xia Zhao and
Yuhao Sun and
Ruiqiu Zhang and
Zhaoyang Chen and
Yuqing Hua and
Pei Zhang and
Huizhu Guo and
Xueyan Cui and
Xin Huang and
Xiao Li},
title = {Machine Learning Modeling and Insights into the Structural Characteristics
of Drug-Induced Neurotoxicity},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6035--6045},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01131},
doi = {10.1021/ACS.JCIM.2C01131},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhaoSZCHZGCHL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhaoXB22,
author = {Zheng Zhao and
Lei Xie and
Philip E. Bourne},
title = {Correction to "Structural Insights into Characterizing Binding Sites
in Epidermal Growth Factor Receptor Kinase Mutants"},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {1},
pages = {223--224},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01357},
doi = {10.1021/ACS.JCIM.1C01357},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhaoXB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhengQHKD22,
author = {Jingjing Zheng and
Yurong Qian and
Jie He and
Zerui Kang and
Lei Deng},
title = {Graph Neural Network with Self-Supervised Learning for Noncoding RNA-Drug
Resistance Association Prediction},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {15},
pages = {3676--3684},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00367},
doi = {10.1021/ACS.JCIM.2C00367},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhengQHKD22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhengWXLXL22,
author = {Suqing Zheng and
Lei Wang and
Jun Xiong and
Guang Liang and
Yong Xu and
Fu Lin},
title = {Consensus Prediction of Human Gut Microbiota-Mediated Metabolism Susceptibility
for Small Molecules by Machine Learning, Structural Alerts, and Dietary
Compounds-Based Average Similarity Methods},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {4},
pages = {1078--1099},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00948},
doi = {10.1021/ACS.JCIM.1C00948},
timestamp = {Fri, 01 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhengWXLXL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouLBT22,
author = {Yang Zhou and
Junhao Li and
Glib Baryshnikov and
Yaoquan Tu},
title = {Unraveling the Abnormal Molecular Mechanism of Suicide Inhibition
of Cytochrome {P450} 3A4},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {23},
pages = {6172--6181},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01035},
doi = {10.1021/ACS.JCIM.2C01035},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouLBT22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouLGCLS22,
author = {Jiao Zhou and
Wei Li and
Shanyue Guan and
Xiaohong Chen and
Xiang Liu and
Weiyan Shao},
title = {Discovery of Chemokine {CXCL12} Inhibitors by Tandem Application of
Virtual Screening and {NMR} Spectrometry},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5729--5737},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01018},
doi = {10.1021/ACS.JCIM.2C01018},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouLGCLS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouLMSWLQZWGX22,
author = {Liping Zhou and
Tingting Liu and
Mengxia Mo and
Yulong Shi and
Leyun Wu and
Yishui Li and
Qiuping Qin and
Weiliang Zhu and
Chengkun Wu and
Likun Gong and
Zhijian Xu},
title = {Exploring the Binding Affinity and Mechanism between {ACE2} and the
Trimers of Delta and Omicron Spike Proteins by Molecular Dynamics
Simulation and Bioassay},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4512--4522},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00881},
doi = {10.1021/ACS.JCIM.2C00881},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouLMSWLQZWGX22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouZWLY22,
author = {Shuangyan Zhou and
Huizhen Zou and
Yu Wang and
Glenn V. Lo and
Shuai Yuan},
title = {Atomic Mechanisms of Transthyretin Tetramer Dissociation Studied by
Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {24},
pages = {6667--6678},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00447},
doi = {10.1021/ACS.JCIM.2C00447},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouZWLY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuC22,
author = {Miao Zhu and
Jacqueline M. Cole},
title = {PDFDataExtractor: {A} Tool for Reading Scientific Text and Interpreting
Metadata from the Typeset Literature in the Portable Document Format},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {7},
pages = {1633--1643},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c01198},
doi = {10.1021/ACS.JCIM.1C01198},
timestamp = {Sun, 22 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuC22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuFMS22,
author = {Hongyao Zhu and
Timothy L. Foley and
Justin I. Montgomery and
Robert V. Stanton},
title = {Understanding Data Noise and Uncertainty through Analysis of Replicate
Samples in DNA-Encoded Library Selection},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {9},
pages = {2239--2247},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00986},
doi = {10.1021/ACS.JCIM.1C00986},
timestamp = {Mon, 13 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuFMS22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuLDML22,
author = {Fei Zhu and
Feifei Li and
Lei Deng and
Fanwang Meng and
Zhongjie Liang},
title = {Protein Interaction Network Reconstruction with a Structural Gated
Attention Deep Model by Incorporating Network Structure Information},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {2},
pages = {258--273},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.1c00982},
doi = {10.1021/ACS.JCIM.1C00982},
timestamp = {Tue, 15 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuLDML22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuLWYY22,
author = {Guan{-}Yu Zhu and
Yan Liu and
Peng{-}Hao Wang and
Xibei Yang and
Dong{-}Jun Yu},
title = {Learning Protein Embedding to Improve Protein Fold Recognition Using
Deep Metric Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {17},
pages = {4283--4291},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00959},
doi = {10.1021/ACS.JCIM.2C00959},
timestamp = {Tue, 18 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuLWYY22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuYH22,
author = {Hui Zhu and
Jincai Yang and
Niu Huang},
title = {Assessment of the Generalization Abilities of Machine-Learning Scoring
Functions for Structure-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5485--5502},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c01149},
doi = {10.1021/ACS.JCIM.2C01149},
timestamp = {Sun, 15 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuYH22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuYMZKLHL22,
author = {Fei Zhu and
Sijie Yang and
Fanwang Meng and
Yuxiang Zheng and
Xin Ku and
Cheng Luo and
Guang Hu and
Zhongjie Liang},
title = {Leveraging Protein Dynamics to Identify Functional Phosphorylation
Sites using Deep Learning Models},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {14},
pages = {3331--3345},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00484},
doi = {10.1021/ACS.JCIM.2C00484},
timestamp = {Mon, 08 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuYMZKLHL22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZiadaDRADB22,
author = {Sonia Ziada and
Julien Diharce and
Eric Raimbaud and
Samia Aci{-}S{\`{e}}che and
Pierre Ducrot and
Pascal Bonnet},
title = {Estimation of Drug-Target Residence Time by Targeted Molecular Dynamics
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {22},
pages = {5536--5549},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00852},
doi = {10.1021/ACS.JCIM.2C00852},
timestamp = {Tue, 31 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZiadaDRADB22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZongV22,
author = {Xue Zong and
Dionisios G. Vlachos},
title = {Exploring Structure-Sensitive Relations for Small Species Adsorption
Using Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {18},
pages = {4361--4368},
year = {2022},
url = {https://doi.org/10.1021/acs.jcim.2c00872},
doi = {10.1021/ACS.JCIM.2C00872},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZongV22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DuanmuAGWM22,
title = {Retraction of "Challenges in Predicting Aqueous Solubility of Organic
Molecules Using the {COSMO-RS} Model"},
journal = {J. Chem. Inf. Model.},
volume = {62},
number = {3},
pages = {751},
year = {2022},
note = {Withdrawn.},
url = {https://doi.org/10.1021/acs.jcim.1c01098},
doi = {10.1021/ACS.JCIM.1C01098},
timestamp = {Mon, 28 Mar 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DuanmuAGWM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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