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@article{DBLP:journals/jcisd/Adasme-CarrenoC21,
author = {Francisco Adasme{-}Carre{\~{n}}o and
Julio Caballero and
Joel Ireta},
title = {{PSIQUE:} Protein Secondary Structure Identification on the Basis
of Quaternions and Electronic Structure Calculations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1789--1800},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01343},
doi = {10.1021/ACS.JCIM.0C01343},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Adasme-CarrenoC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AggarwalB21,
author = {Leena Aggarwal and
Parbati Biswas},
title = {Hydration Thermodynamics of the N-Terminal {FAD} Mutants of Amyloid-{\(\beta\)}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {298--310},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01286},
doi = {10.1021/ACS.JCIM.0C01286},
timestamp = {Thu, 11 Feb 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AggarwalB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AggarwalB21a,
author = {Leena Aggarwal and
Parbati Biswas},
title = {Hydration Thermodynamics of Familial Parkinson's Disease-Linked Mutants
of {\(\alpha\)}-Synuclein},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1850--1858},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00034},
doi = {10.1021/ACS.JCIM.1C00034},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AggarwalB21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AggarwalVBBWM21,
author = {Abhishek Aggarwal and
Vinayak Vinayak and
Saientan Bag and
Chiranjib Bhattacharyya and
Umesh V. Waghmare and
Prabal K. Maiti},
title = {Predicting the {DNA} Conductance Using a Deep Feedforward Neural Network
Model},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {106--114},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01072},
doi = {10.1021/ACS.JCIM.0C01072},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AggarwalVBBWM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AhmadSSJKG21,
author = {Sabahuddin Ahmad and
Christoph Heinrich Strunk and
Stephan Schott{-}Verdugo and
Karl{-}Erich Jaeger and
Filip Kovacic and
Holger Gohlke},
title = {Substrate Access Mechanism in a Novel Membrane-Bound Phospholipase
{A} of Pseudomonas aeruginosa Concordant with Specificity and Regioselectivity},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5626--5643},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00973},
doi = {10.1021/ACS.JCIM.1C00973},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AhmadSSJKG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Al-JarfSPA21,
author = {Raghad Al{-}Jarf and
Alex G. C. de S{\'{a}} and
Douglas E. V. Pires and
David B. Ascher},
title = {pdCSM-cancer: Using Graph-Based Signatures to Identify Small Molecules
with Anticancer Properties},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3314--3322},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00168},
doi = {10.1021/ACS.JCIM.1C00168},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Al-JarfSPA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Al-SaleemGRCSGZ21,
author = {Jacob Al{-}Saleem and
Roger Granet and
Srinivasan Ramakrishnan and
Natalie A. Ciancetta and
Catherine Saveson and
Chris Gessner and
Qiongqiong Zhou},
title = {Knowledge Graph-Based Approaches to Drug Repurposing for {COVID-19}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {4058--4067},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00642},
doi = {10.1021/ACS.JCIM.1C00642},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Al-SaleemGRCSGZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AlberiniBM21,
author = {Giulio Alberini and
Fabio Benfenati and
Luca Maragliano},
title = {Structural Mechanism of {\(\omega\)}-Currents in a Mutated Kv7.2 Voltage
Sensor Domain from Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1354--1367},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01407},
doi = {10.1021/ACS.JCIM.0C01407},
timestamp = {Fri, 14 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AlberiniBM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AltintasAKY21,
author = {Cigdem Altintas and
Omer Faruk Altundal and
Seda Keskin and
Ramazan Yildirim},
title = {Machine Learning Meets with Metal Organic Frameworks for Gas Storage
and Separation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2131--2146},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00191},
doi = {10.1021/ACS.JCIM.1C00191},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AltintasAKY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AmendolaC21,
author = {Giorgio Amendola and
Sandro Cosconati},
title = {PyRMD: {A} New Fully Automated AI-Powered Ligand-Based Virtual Screening
Tool},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3835--3845},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00653},
doi = {10.1021/ACS.JCIM.1C00653},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AmendolaC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AmendolaEPCMMHZ21,
author = {Giorgio Amendola and
Roberta Ettari and
Santo Previti and
Carla Di Chio and
Anna Messere and
Salvatore Di Maro and
Stefan J. Hammerschmidt and
Collin Zimmer and
Robert A. Zimmermann and
Tanja Schirmeister and
Maria Zappal{\`{a}} and
Sandro Cosconati},
title = {Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent
Docking-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {2062--2073},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00184},
doi = {10.1021/ACS.JCIM.1C00184},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AmendolaEPCMMHZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AndrianovOSK21,
author = {Grigorii V. Andrianov and
Wern Juin Gabriel Ong and
Ilya Serebriiskii and
John Karanicolas},
title = {Efficient Hit-to-Lead Searching of Kinase Inhibitor Chemical Space
via Computational Fragment Merging},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5967--5987},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00630},
doi = {10.1021/ACS.JCIM.1C00630},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AndrianovOSK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AndriucSMHP21,
author = {Oxana Andriuc and
Martin Siron and
Joseph H. Montoya and
Matthew K. Horton and
Kristin A. Persson},
title = {Automated Adsorption Workflow for Semiconductor Surfaces and the Application
to Zinc Telluride},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3908--3916},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00340},
doi = {10.1021/ACS.JCIM.1C00340},
timestamp = {Fri, 24 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AndriucSMHP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Antelo-ColladoC21,
author = {Aurelio Antelo{-}Collado and
Ram{\'{o}}n Carrasco{-}Velar and
Nicol{\'{a}}s Garc{\'{\i}}a{-}Pedrajas and
Gonzalo Cerruela Garc{\'{\i}}a},
title = {Effective Feature Selection Method for Class-Imbalance Datasets Applied
to Chemical Toxicity Prediction},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {76--94},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00908},
doi = {10.1021/ACS.JCIM.0C00908},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Antelo-ColladoC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AntilaFOM21,
author = {Hanne S. Antila and
Tiago M. Ferreira and
Samuli Ollila and
Markus Miettinen},
title = {Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid
Conformational Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {938--949},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01299},
doi = {10.1021/ACS.JCIM.0C01299},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AntilaFOM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ArantesPPL21,
author = {Pablo R. Arantes and
Marcelo Dep{\'{o}}lo Pol{\^{e}}to and
Conrado Pedebos and
Rodrigo Ligabue{-}Braun},
title = {Making it Rain: Cloud-Based Molecular Simulations for Everyone},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4852--4856},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00998},
doi = {10.1021/ACS.JCIM.1C00998},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ArantesPPL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AronicaRDLFYE021,
author = {Pietro G. A. Aronica and
Lauren M. Reid and
Nirali Desai and
Jianguo Li and
Stephen J. Fox and
Shilpa Yadahalli and
Jonathan W. Essex and
Chandra S. Verma},
title = {Computational Methods and Tools in Antimicrobial Peptide Research},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3172--3196},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00175},
doi = {10.1021/ACS.JCIM.1C00175},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AronicaRDLFYE021.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AsadbegiS21,
author = {Mohsen Asadbegi and
Amir Shamloo},
title = {Evaluating the Multifunctionality of a New Modulator of Zinc-Induced
A{\(\beta\)} Aggregation Using a Novel Computational Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1383--1401},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01264},
doi = {10.1021/ACS.JCIM.0C01264},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AsadbegiS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AvvalMCFSBFTGL21,
author = {Tahereh G. Avval and
Behnam Moeini and
Victoria Carver and
Neal Fairley and
Emily F. Smith and
Jonas Baltrusaitis and
Vincent Fernandez and
Bonnie J. Tyler and
Neal Gallagher and
Matthew R. Linford},
title = {The Often-Overlooked Power of Summary Statistics in Exploratory Data
Analysis: Comparison of Pattern Recognition Entropy {(PRE)} to Other
Summary Statistics and Introduction of Divided Spectrum-PRE {(DS-PRE)}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4173--4189},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00244},
doi = {10.1021/ACS.JCIM.1C00244},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AvvalMCFSBFTGL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AwaleHGRK21,
author = {Mahendra Awale and
J{\'{e}}r{\^{o}}me Hert and
Laura Guasch and
Sereina Riniker and
Christian Kramer},
title = {The Playbooks of Medicinal Chemistry Design Moves},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {729--742},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01143},
doi = {10.1021/ACS.JCIM.0C01143},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AwaleHGRK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Awoonor-Williams21,
author = {Ernest Awoonor{-}Williams and
Christopher N. Rowley},
title = {Modeling the Binding and Conformational Energetics of a Targeted Covalent
Inhibitor to Bruton's Tyrosine Kinase},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5234--5242},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00897},
doi = {10.1021/ACS.JCIM.1C00897},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Awoonor-Williams21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AzevedoPQSP21,
author = {Luis Cesar de Azevedo and
Gabriel A. Pinheiro and
Marcos G. Quiles and
Juarez L. F. Da Silva and
Ronaldo C. Prati},
title = {Systematic Investigation of Error Distribution in Machine Learning
Algorithms Applied to the Quantum-Chemistry {QM9} Data Set Using the
Bias and Variance Decomposition},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4210--4223},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00503},
doi = {10.1021/ACS.JCIM.1C00503},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AzevedoPQSP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BahiaKZYWHRSBHS21,
author = {Malkeet Singh Bahia and
Netaly Khazanov and
Qingxian Zhou and
Zhengrong Yang and
Chi Wang and
Jeong S. Hong and
Andras Rab and
Eric Sorscher and
Christel Brouillette and
John F. Hunt and
Hanoch Senderowitz},
title = {Stability Prediction for Mutations in the Cytosolic Domains of Cystic
Fibrosis Transmembrane Conductance Regulator},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1762--1777},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01207},
doi = {10.1021/ACS.JCIM.0C01207},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BahiaKZYWHRSBHS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaiGFMABK21,
author = {Jiaru Bai and
Rory Geeson and
Feroz Farazi and
Sebastian Mosbach and
Jethro Akroyd and
Eric J. Bringley and
Markus Kraft},
title = {Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation
Mechanism Using the Knowledge Graph Technology},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1701--1717},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01322},
doi = {10.1021/ACS.JCIM.0C01322},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaiGFMABK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaiMAYKK21,
author = {Nan Bai and
Sven A. Miller and
Grigorii V. Andrianov and
Max Yates and
Palani Kirubakaran and
John Karanicolas},
title = {Rationalizing PROTAC-Mediated Ternary Complex Formation Using Rosetta},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1368--1382},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01451},
doi = {10.1021/ACS.JCIM.0C01451},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaiMAYKK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BalascoADV21,
author = {Nicole Balasco and
Josephine Alba and
Marco D'Abramo and
Luigi Vitagliano},
title = {Quaternary Structure Transitions of Human Hemoglobin: An Atomic-Level
View of the Functional Intermediate States},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3988--3999},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00315},
doi = {10.1021/ACS.JCIM.1C00315},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BalascoADV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaloghGTHBSFK21,
author = {G{\'{a}}bor D{\'{a}}niel Balogh and
Tam{\'{a}}s Gy{\"{o}}ngy{\"{o}}si and
Istv{\'{a}}n Tim{\'{a}}ri and
Mih{\'{a}}ly Herczeg and
Anik{\'{o}} Borb{\'{a}}s and
S. Kashif Sadiq and
Krisztina Feh{\'{e}}r and
Katalin E. K{\"{o}}v{\'{e}}r},
title = {Conformational Analysis of Heparin-Analogue Pentasaccharides by Nuclear
Magnetic Resonance Spectroscopy and Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2926--2936},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00200},
doi = {10.1021/ACS.JCIM.1C00200},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaloghGTHBSFK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BanerjeeYBFPRSM21,
author = {Souvik Banerjee and
Shalini Yadav and
Sourav Banerjee and
Sayo O. Fakayode and
Jyothi Parvathareddy and
Walter Reichard and
Surekha Surendranathan and
Foyez Mahmud and
Ryan Whatcott and
Joshua Thammathong and
Bernd Meibohm and
Duane D. Miller and
Colleen B. Jonsson and
Kshatresh Dutta Dubey},
title = {Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main
Protease Inhibitor: Insights from a Computational and In Vitro Study},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5469--5483},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00524},
doi = {10.1021/ACS.JCIM.1C00524},
timestamp = {Fri, 17 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BanerjeeYBFPRSM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BansiaMYR21,
author = {Harsh Bansia and
Pranjal Mahanta and
Neela H. Yennawar and
Suryanarayanarao Ramakumar},
title = {Small Glycols Discover Cryptic Pockets on Proteins for Fragment-Based
Approaches},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1322--1333},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01126},
doi = {10.1021/ACS.JCIM.0C01126},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BansiaMYR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaoHZ21,
author = {Jingxiao Bao and
Xiao He and
John Z. H. Zhang},
title = {DeepBSP - a Machine Learning Method for Accurate Prediction of Protein-Ligand
Docking Structures},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2231--2240},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00334},
doi = {10.1021/ACS.JCIM.1C00334},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaoHZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BarrettW21,
author = {Rainier Barrett and
Andrew D. White},
title = {Investigating Active Learning and Meta-Learning for Iterative Peptide
Design},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {95--105},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00946},
doi = {10.1021/ACS.JCIM.0C00946},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BarrettW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaskaranSS21,
author = {Saravana G. Baskaran and
Thayne P. Sharp and
Kim A. Sharp},
title = {Computational Graphics Software for Interactive Docking and Visualization
of Ligand-Protein Complementarity},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1427--1443},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01485},
doi = {10.1021/ACS.JCIM.0C01485},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BaskaranSS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BatistaSQPS21,
author = {Krys E. A. Batista and
Marinalva D. Soares and
Marcos G. Quiles and
Maur{\'{\i}}cio J. Piotrowski and
Juarez L. F. Da Silva},
title = {Energy Decomposition to Access the Stability Changes Induced by {CO}
Adsorption on Transition-Metal 13-Atom Clusters},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2294--2301},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00097},
doi = {10.1021/ACS.JCIM.1C00097},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BatistaSQPS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BatraZFMGLE21,
author = {Kushal Batra and
Kimberley M. Zorn and
Daniel H. Foil and
Eni Minerali and
Victor O. Gawriljuk and
Thomas R. Lane and
Sean Ekins},
title = {Quantum Machine Learning Algorithms for Drug Discovery Applications},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2641--2647},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00166},
doi = {10.1021/ACS.JCIM.1C00166},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BatraZFMGLE21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaumYAZWZ21,
author = {Zachary J. Baum and
Xiang Yu and
Philippe Y. Ayala and
Yanan Zhao and
Steven P. Watkins and
Qiongqiong Zhou},
title = {Artificial Intelligence in Chemistry: Current Trends and Future Directions},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3197--3212},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00619},
doi = {10.1021/ACS.JCIM.1C00619},
timestamp = {Thu, 05 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BaumYAZWZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BeauregardPS21,
author = {Nicole Beauregard and
Maryam Pardakhti and
Ranjan Srivastava},
title = {In Silico Evolution of High-Performing Metal Organic Frameworks for
Methane Adsorption},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3232--3239},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01479},
doi = {10.1021/ACS.JCIM.0C01479},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BeauregardPS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BeckerBG21,
author = {Daniel Becker and
Prasad V. Bharatam and
Holger Gohlke},
title = {{F/G} Region Rigidity is Inversely Correlated to Substrate Promiscuity
of Human {CYP} Isoforms Involved in Metabolism},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {4023--4030},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00558},
doi = {10.1021/ACS.JCIM.1C00558},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BeckerBG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BefortDTDM21,
author = {Bridgette J. Befort and
Ryan S. DeFever and
Garrett M. Tow and
Alexander W. Dowling and
Edward J. Maginn},
title = {Machine Learning Directed Optimization of Classical Molecular Modeling
Force Fields},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4400--4414},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00448},
doi = {10.1021/ACS.JCIM.1C00448},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BefortDTDM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BekkerAOOK21,
author = {Gert{-}Jan Bekker and
Mitsugu Araki and
Kanji Oshima and
Yasushi Okuno and
Narutoshi Kamiya},
title = {Accurate Binding Configuration Prediction of a G-Protein-Coupled Receptor
to Its Antagonist Using Multicanonical Molecular Dynamics-Based Dynamic
Docking},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5161--5171},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00712},
doi = {10.1021/ACS.JCIM.1C00712},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BekkerAOOK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BellC21,
author = {David R. Bell and
Serena H. Chen},
title = {Toward Guided Mutagenesis: Gaussian Process Regression Predicts {MHC}
Class {II} Antigen Mutant Binding},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4857--4867},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00458},
doi = {10.1021/ACS.JCIM.1C00458},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BellC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BellmannPR21,
author = {Louis Bellmann and
Patrick Penner and
Matthias Rarey},
title = {Topological Similarity Search in Large Combinatorial Fragment Spaces},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {238--251},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00850},
doi = {10.1021/ACS.JCIM.0C00850},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BellmannPR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Benabderrahmane21,
author = {Mohammed Benabderrahmane and
Ronan Bureau and
Anne Sophie Voisin{-}Chiret and
Jana Sopkova{-}de Oliveira Santos},
title = {Cryptic Pockets Repository through Pocket Dynamics Tracking and Metadynamics
on Essential Dynamics Space: Applications to Mcl-1},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5581--5588},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00660},
doi = {10.1021/ACS.JCIM.1C00660},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Benabderrahmane21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BennettSTBGJ21,
author = {Steven Bennett and
Filip T. Szczypinski and
Lukas Turcani and
Michael E. Briggs and
Rebecca L. Greenaway and
Kim E. Jelfs},
title = {Materials Precursor Score: Modeling Chemists' Intuition for the Synthetic
Accessibility of Porous Organic Cage Precursors},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4342--4356},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00375},
doi = {10.1021/ACS.JCIM.1C00375},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BennettSTBGJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BerengerKZY21,
author = {Francois Berenger and
Ashutosh Kumar and
Kam Y. J. Zhang and
Yoshihiro Yamanishi},
title = {Lean-Docking: Exploiting Ligands' Predicted Docking Scores to Accelerate
Molecular Docking},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2341--2352},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01452},
doi = {10.1021/ACS.JCIM.0C01452},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BerengerKZY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BertalanLSB21,
author = {{\'{E}}va Bertalan and
Elena Lesca and
Gebhard F. X. Schertler and
Ana{-}Nicoleta Bondar},
title = {C-Graphs Tool with Graphical User Interface to Dissect Conserved Hydrogen-Bond
Networks: Applications to Visual Rhodopsins},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5692--5707},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00827},
doi = {10.1021/ACS.JCIM.1C00827},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BertalanLSB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BilslandMWPB21,
author = {Alan E. Bilsland and
Kirsten McAulay and
Ryan West and
Angelo Pugliese and
Justin Bower},
title = {Automated Generation of Novel Fragments Using Screening Data, a Dual
{SMILES} Autoencoder, Transfer Learning and Syntax Correction},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2547--2559},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01226},
doi = {10.1021/ACS.JCIM.0C01226},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BilslandMWPB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BingolSO21,
author = {Elif Naz Bing{\"{o}}l and
Onur Ser{\c{c}}inoglu and
Pemra Ozbek},
title = {Unraveling the Allosteric Communication Mechanisms in T-Cell Receptor-Peptide-Loaded
Major Histocompatibility Complex Dynamics Using Molecular Dynamics
Simulations: An Approach Based on Dynamic Cross Correlation Maps and
Residue Interaction Energy Calculations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2444--2453},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00338},
doi = {10.1021/ACS.JCIM.1C00338},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BingolSO21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BiswalSFB21,
author = {Himansu S. Biswal and
Akshay Kumar Sahu and
Antonio Frontera and
Antonio Bauz{\'{a}}},
title = {Spodium Bonds in Biological Systems: Expanding the Role of Zn in Protein
Structure and Function},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3945--3954},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00594},
doi = {10.1021/ACS.JCIM.1C00594},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BiswalSFB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BlumerCBNCRM21,
author = {Madison R. Blumer and
Christine H. Chang and
Evangelina Brayfindley and
Jamie R. Nu{\~{n}}ez and
Sean M. Colby and
Ryan S. Renslow and
Thomas O. Metz},
title = {Mass Spectrometry Adduct Calculator},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5721--5725},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00579},
doi = {10.1021/ACS.JCIM.1C00579},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BlumerCBNCRM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BobrowskiKMT21,
author = {Tesia M. Bobrowski and
Daniel Robert Korn and
Eugene N. Muratov and
Alexander Tropsha},
title = {{ZINC} Express: {A} Virtual Assistant for Purchasing Compounds Annotated
in the {ZINC} Database},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1033--1036},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01419},
doi = {10.1021/ACS.JCIM.0C01419},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BobrowskiKMT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BochkovT21,
author = {Andrei Y. Bochkov and
Philip V. Toukach},
title = {{CSDB/SNFG} Structure Editor: An Online Glycan Builder with 2D and
3D Structure Visualization},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4940--4948},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00917},
doi = {10.1021/ACS.JCIM.1C00917},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BochkovT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BojarskiS21,
author = {Krzysztof K. Bojarski and
Sergey A. Samsonov},
title = {Role of Oligosaccharide Chain Polarity in Protein-Glycosaminoglycan
Interactions},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {455--466},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01402},
doi = {10.1021/ACS.JCIM.0C01402},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BojarskiS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BolzAS21,
author = {Sarah Naomi Bolz and
Melissa F. Adasme and
Michael Schroeder},
title = {Toward an Understanding of Pan-Assay Interference Compounds and Promiscuity:
{A} Structural Perspective on Binding Modes},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2248--2262},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01227},
doi = {10.1021/ACS.JCIM.0C01227},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BolzAS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BonattoSRLLLM21,
author = {Vin{\'{\i}}cius Bonatto and
Anwar Shamim and
Fernanda dos R. Rocho and
Andrei Leit{\~{a}}o and
F. Javier Luque and
Jer{\^{o}}nimo Lameira and
Carlos A. Montanari},
title = {Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors
by Free Energy Perturbation Calculations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4733--4744},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00515},
doi = {10.1021/ACS.JCIM.1C00515},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BonattoSRLLLM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BonciarelliDGSZ21,
author = {Stefano Bonciarelli and
Jenny Desantis and
Laura Goracci and
Lydia Siragusa and
Ismael Zamora and
Elisabeth Ortega{-}Carrasco},
title = {Automatic Identification of Lansoprazole Degradants under Stress Conditions
by {LC-HRMS} with MassChemSite and WebChembase},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2706--2719},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00226},
doi = {10.1021/ACS.JCIM.1C00226},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BonciarelliDGSZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BonetaAM21,
author = {Sergio Boneta and
Kemel Arafet and
Vicent Moliner},
title = {{QM/MM} Study of the Enzymatic Biodegradation Mechanism of Polyethylene
Terephthalate},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {3041--3051},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00394},
doi = {10.1021/ACS.JCIM.1C00394},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BonetaAM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BoobierLSHBKN21,
author = {Samuel Boobier and
Yufeng Liu and
Krishna Sharma and
David R. J. Hose and
A. John Blacker and
Nikil Kapur and
Bao N. Nguyen},
title = {Predicting Solvent-Dependent Nucleophilicity Parameter with a Causal
Structure Property Relationship},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4890--4899},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00610},
doi = {10.1021/ACS.JCIM.1C00610},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BoobierLSHBKN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BorkotokyDB21,
author = {Subhomoi Borkotoky and
Debajit Dey and
Manidipa Banerjee},
title = {Computational Insight Into the Mechanism of SARS-CoV-2 Membrane Fusion},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {423--431},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01231},
doi = {10.1021/ACS.JCIM.0C01231},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BorkotokyDB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BouchalDK21,
author = {Tom{\'{a}}s Bouchal and
Ivo Durn{\'{\i}}k and
Petr Kulh{\'{a}}nek},
title = {Bending of Canonical and {G/T} Mismatched DNAs},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {6000--6011},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00731},
doi = {10.1021/ACS.JCIM.1C00731},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BouchalDK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BoudjemaAAMMG21,
author = {Lotfi Boudjema and
Hanna Aarrass and
Marwa Assaf and
Marie Morille and
Gaelle Martin{-}Gassin and
Pierre{-}Marie Gassin},
title = {Correction to "PySHS: Python Open Source Software for Second Harmonic
Scattering"},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5719},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01182},
doi = {10.1021/ACS.JCIM.1C01182},
timestamp = {Sun, 12 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BoudjemaAAMMG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Bouvier21,
author = {Benjamin Bouvier},
title = {Protein-Protein Interface Topology as a Predictor of Secondary Structure
and Molecular Function Using Convolutional Deep Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3292--3303},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00644},
doi = {10.1021/ACS.JCIM.1C00644},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Bouvier21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BratenWS21,
author = {Vilde Br{\aa}ten and
{\O}ivind Wilhelmsen and
Sondre Kvalv{\aa}g Schnell},
title = {Chemical Potential Differences in the Macroscopic Limit from Fluctuations
in Small Systems},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {840--855},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01367},
doi = {10.1021/ACS.JCIM.0C01367},
timestamp = {Fri, 14 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BratenWS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrittoPKKJ21,
author = {Neethinathan Johnee Britto and
Murugesan Panneerselvam and
Madhu Deepan Kumar and
Arunkumar Kathiravan and
Madhavan Jaccob},
title = {Substituent Effect on the Photophysics and {ESIPT} Mechanism of N,
N{\({'}\)}-Bis(salicylidene)-p-phenylenediamine: {A} {DFT/TD-DFT}
Analysis},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1825--1839},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01430},
doi = {10.1021/ACS.JCIM.0C01430},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BrittoPKKJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BroekEKKZ21,
author = {Karina van den Broek and
Matthias Epple and
Lisa Sophie Kersten and
Hubert Kuhn and
Achim Zielesny},
title = {Quantitative Estimation of Cyclotide-Induced Bilayer Membrane Disruption
by Lipid Extraction with Mesoscopic Simulation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {3027--3040},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00332},
doi = {10.1021/ACS.JCIM.1C00332},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BroekEKKZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrownMGM21,
author = {Benjamin P. Brown and
Jeffrey L. Mendenhall and
Alexander R. Geanes and
Jens Meiler},
title = {General Purpose Structure-Based Drug Discovery Neural Network Score
Functions with Human-Interpretable Pharmacophore Maps},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {603--620},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01001},
doi = {10.1021/ACS.JCIM.0C01001},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrownMGM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BuinCGA21,
author = {Andrei Buin and
Hung Yi Chiang and
S. Andrew Gadsden and
Faraz A. Alderson},
title = {Permutationally Invariant Deep Learning Approach to Molecular Fingerprinting
with Application to Compound Mixtures},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {631--640},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01097},
doi = {10.1021/ACS.JCIM.0C01097},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BuinCGA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CaiLAQNX21,
author = {Tian Cai and
Hansaim Lim and
Kyra Alyssa Abbu and
Yue Qiu and
Ruth Nussinov and
Lei Xie},
title = {MSA-Regularized Protein Sequence Transformer toward Predicting Genome-Wide
Chemical-Protein Interactions: Application to GPCRome Deorphanization},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1570--1582},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01285},
doi = {10.1021/ACS.JCIM.0C01285},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CaiLAQNX21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CaldararuBK21,
author = {Octav Caldararu and
Tom L. Blundell and
Kasper P. Kepp},
title = {Three Simple Properties Explain Protein Stability Change upon Mutation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1981--1988},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00201},
doi = {10.1021/ACS.JCIM.1C00201},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CaldararuBK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CamiloCGA21,
author = {Sofia R. G. Camilo and
Felipe Curtolo and
Vanesa V. Galassi and
Guilherme Menegon Arantes},
title = {Tunneling and Nonadiabatic Effects on a Proton-Coupled Electron Transfer
Model for the Qo Site in Cytochrome bc1},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1840--1849},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00008},
doi = {10.1021/ACS.JCIM.1C00008},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CamiloCGA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CappelMBS21,
author = {Daniel Cappel and
Jean{-}Christophe Mozziconacci and
Tatjana Braun and
Thomas Steinbrecher},
title = {Performance of Relative Binding Free Energy Calculations on an Automatically
Generated Dataset of Halogen-Deshalogen Matched Molecular Pairs},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3421--3430},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00290},
doi = {10.1021/ACS.JCIM.1C00290},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CappelMBS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Casanova-Alvarez21,
author = {Omar Casanova{-}Alvarez and
Aliuska Morales Helguera and
Miguel {\'{A}}ngel Cabrera{-}P{\'{e}}rez and
Reinaldo Molina Ruiz and
Christophe Molina},
title = {A Novel Automated Framework for {QSAR} Modeling of Highly Imbalanced
Leishmania High-Throughput Screening Data},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3213--3231},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01439},
doi = {10.1021/ACS.JCIM.0C01439},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Casanova-Alvarez21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CavalcanteDGM21,
author = {Lucas S. R. Cavalcante and
Luke L. Daemen and
Nir Goldman and
Adam J. Moul{\'{e}}},
title = {Davis Computational Spectroscopy Workflow - From Structure to Spectra},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4486--4496},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00688},
doi = {10.1021/ACS.JCIM.1C00688},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CavalcanteDGM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CawkwellBFLM21,
author = {Marc J. Cawkwell and
Alexandra C. Burch and
Suyana R. Ferreira and
Nicholas Lease and
Virginia W. Manner},
title = {Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation
of Explosive Molecules from Density Functional Tight Binding Theory},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3337--3347},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00312},
doi = {10.1021/ACS.JCIM.1C00312},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CawkwellBFLM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChanHM21,
author = {Lucian Chan and
Geoffrey R. Hutchison and
Garrett M. Morris},
title = {Understanding Ring Puckering in Small Molecules and Cyclic Peptides},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {743--755},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01144},
doi = {10.1021/ACS.JCIM.0C01144},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChanHM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChauhanSP21,
author = {Shweta Singh Chauhan and
Deepak Kumar Sachan and
Ramakrishnan Parthasarathi},
title = {{FOCUS-DB:} An Online Comprehensive Database on Food Additive Safety},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {202--210},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01147},
doi = {10.1021/ACS.JCIM.0C01147},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChauhanSP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenCS21,
author = {Jiarui Chen and
Hong{-}Hin Cheong and
Shirley W. I. Siu},
title = {xDeep-AcPEP: Deep Learning Method for Anticancer Peptide Activity
Prediction Based on Convolutional Neural Network and Multitask Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3789--3803},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00181},
doi = {10.1021/ACS.JCIM.1C00181},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenCS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenFPD21,
author = {Yue Chen and
Oliver Fleetwood and
Sergio P{\'{e}}rez{-}Conesa and
Lucie Delemotte},
title = {Allosteric Effect of Nanobody Binding on Ligand-Specific Active States
of the {\(\beta\)}2 Adrenergic Receptor},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {6024--6037},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00826},
doi = {10.1021/ACS.JCIM.1C00826},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenFPD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenKZLGW21,
author = {Binbin Chen and
Zhengzhong Kang and
En Zheng and
Yingchun Liu and
James W. Gauld and
Qi Wang},
title = {Hydrolysis Mechanism of the Linkers by Matrix Metalloproteinase-9
Using {QM/MM} Calculations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5203--5211},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00825},
doi = {10.1021/ACS.JCIM.1C00825},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenKZLGW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenXYHFS21,
author = {Yu{-}Xuan Chen and
Rui Xie and
Yang Yang and
Lin He and
Dagan Feng and
Hong{-}Bin Shen},
title = {Fast Cryo-EM Image Alignment Algorithm Using Power Spectrum Features},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4795--4806},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00745},
doi = {10.1021/ACS.JCIM.1C00745},
timestamp = {Tue, 11 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenXYHFS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenZWPZL21,
author = {Jianzhong Chen and
Shaolong Zhang and
Wei Wang and
Laixue Pang and
Qinggang Zhang and
Xinguo Liu},
title = {Mutation-Induced Impacts on the Switch Transformations of the {GDP-}
and GTP-Bound K-Ras: Insights from Multiple Replica Gaussian Accelerated
Molecular Dynamics and Free Energy Analysis},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1954--1969},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01470},
doi = {10.1021/ACS.JCIM.0C01470},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenZWPZL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChoRAMSMBMTDPYM21,
author = {Eunice Cho and
Margarida Rosa and
Ruhi Anjum and
Saman Mehmood and
Mariya Soban and
Moniza Mujtaba and
Khair Bux and
Syed Tarique Moin and
Mohammad Tanweer and
Sarath Dantu and
Alessandro Pandini and
Junqi Yin and
Heng Ma and
Arvind Ramanathan and
Barira Islam and
Antonia S. J. S. Mey and
Debsindhu Bhowmik and
Shozeb M. Haider},
title = {Dynamic Profiling of {\(\beta\)}-Coronavirus 3CL Mpro Protease Ligand-Binding
Sites},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {3058--3073},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00449},
doi = {10.1021/ACS.JCIM.1C00449},
timestamp = {Sat, 14 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChoRAMSMBMTDPYM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CipciganSCHMLR21,
author = {Flaviu S. Cipcigan and
Paul Smith and
Jason Crain and
Anders Hogner and
Leonardo De Maria and
Antonio Llin{\`{a}}s and
Ekaterina Ratkova},
title = {Membrane Permeability in Cyclic Peptides is Modulated by Core Conformations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {263--269},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00803},
doi = {10.1021/ACS.JCIM.0C00803},
timestamp = {Thu, 09 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CipciganSCHMLR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CiriacoGAN21,
author = {Fulvio Ciriaco and
Nicola Gambacorta and
Domenico Alberga and
Orazio Nicolotti},
title = {Quantitative Polypharmacology Profiling Based on a Multifingerprint
Similarity Predictive Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4868--4876},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00498},
doi = {10.1021/ACS.JCIM.1C00498},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CiriacoGAN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ClevesJJ21,
author = {Ann E. Cleves and
Stephen R. Johnson and
Ajay N. Jain},
title = {Synergy and Complementarity between Focused Machine Learning and Physics-Based
Simulation in Affinity Prediction},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5948--5966},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01382},
doi = {10.1021/ACS.JCIM.1C01382},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ClevesJJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CongFNZMFZZ21,
author = {Yalong Cong and
Yinghui Feng and
Hui Ni and
Fengdong Zhi and
Yulu Miao and
Bohuan Fang and
Lujia Zhang and
John Z. H. Zhang},
title = {Anchor-Locker Binding Mechanism of the Coronavirus Spike Protein to
Human {ACE2:} Insights from Computational Analysis},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3529--3542},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00241},
doi = {10.1021/ACS.JCIM.1C00241},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CongFNZMFZZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CostaLSZHSDIPMS21,
author = {Renan P. O. Costa and
Lucas Fernandes Lucena and
Lorena Mara A. Silva and
Guilherme Juli{\~{a}}o Zocolo and
Chonny Herrera{-}Acevedo and
Luciana Scotti and
Fernando Batista Da{-}Costa and
Nikita Ionov and
Vladimir Poroikov and
Eugene N. Muratov and
Marcus Tulius Scotti},
title = {The SistematX Web Portal of Natural Products: An Update},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2516--2522},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00083},
doi = {10.1021/ACS.JCIM.1C00083},
timestamp = {Fri, 07 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CostaLSZHSDIPMS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CourniaSWA21,
author = {Zoe Cournia and
Thereza A. Soares and
Habibah A. Wahab and
Rommie E. Amaro},
title = {Advancing Women in Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5305--5306},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01185},
doi = {10.1021/ACS.JCIM.1C01185},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CourniaSWA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CreanzaDALSM21,
author = {Teresa Maria Creanza and
Pietro Delre and
Nicola Ancona and
Giovanni Lentini and
Michele Saviano and
Giuseppe Felice Mangiatordi},
title = {Structure-Based Prediction of hERG-Related Cardiotoxicity: {A} Benchmark
Study},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4758--4770},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00744},
doi = {10.1021/ACS.JCIM.1C00744},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CreanzaDALSM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CruzRMMM21,
author = {Victor L. Cruz and
Javier Ramos and
Javier Mart{\'{\i}}nez{-}Salazar and
Manuel Montalb{\'{a}}n{-}L{\'{o}}pez and
Mercedes Maqueda},
title = {The Role of Key Amino Acids in the Antimicrobial Mechanism of a Bacteriocin
Model Revealed by Molecular Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {6066--6078},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00838},
doi = {10.1021/ACS.JCIM.1C00838},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CruzRMMM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CruzeiroMMG21,
author = {Vin{\'{\i}}cius Wilian D. Cruzeiro and
Madushanka Manathunga and
Kenneth M. Merz Jr. and
Andreas W. G{\"{o}}tz},
title = {Open-Source Multi-GPU-Accelerated {QM/MM} Simulations with {AMBER}
and {QUICK}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2109--2115},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00169},
doi = {10.1021/ACS.JCIM.1C00169},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CruzeiroMMG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Cuevas-ZuviriaP21,
author = {Bruno Cuevas{-}Zuvir{\'{\i}}a and
Luis Fern{\'{a}}ndez Pacios},
title = {Machine Learning of Analytical Electron Density in Large Molecules
Through Message-Passing},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2658--2666},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00227},
doi = {10.1021/ACS.JCIM.1C00227},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Cuevas-ZuviriaP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CuyacotDFM21,
author = {Ben Joseph R. Cuyacot and
Ivo Durn{\'{\i}}k and
Cina Foroutan{-}Nejad and
Radek Marek},
title = {Anatomy of Base Pairing in {DNA} by Interacting Quantum Atoms},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {211--222},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00642},
doi = {10.1021/ACS.JCIM.0C00642},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CuyacotDFM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DaiZTWZBSX21,
author = {Ruyu Dai and
Wei Zhang and
Wending Tang and
Evelien Wynendaele and
Qizhi Zhu and
Yannan Bin and
Bart De Spiegeleer and
Junfeng Xia},
title = {BBPpred: Sequence-Based Prediction of Blood-Brain Barrier Peptides
with Feature Representation Learning and Logistic Regression},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {525--534},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01115},
doi = {10.1021/ACS.JCIM.0C01115},
timestamp = {Thu, 11 Feb 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DaiZTWZBSX21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DamjanovicML21,
author = {Jovan Damjanovic and
James M. Murphy and
Yu{-}Shan Lin},
title = {{CATBOSS:} Cluster Analysis of Trajectories Based on Segment Splitting},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5066--5081},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00598},
doi = {10.1021/ACS.JCIM.1C00598},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DamjanovicML21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DasM21,
author = {Barnali Das and
Pralay Mitra},
title = {High-Performance Whole-Cell Simulation Exploiting Modular Cell Biology
Principles},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1481--1492},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01282},
doi = {10.1021/ACS.JCIM.0C01282},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DasM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DeganuttiBLR21,
author = {Giuseppe Deganutti and
Kerry Barkan and
Graham Ladds and
Christopher A. Reynolds},
title = {Multisite Model of Allosterism for the Adenosine {A1} Receptor},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {2001--2015},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01331},
doi = {10.1021/ACS.JCIM.0C01331},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DeganuttiBLR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DengCZLWZ21,
author = {Daiguo Deng and
Xiaowei Chen and
Ruochi Zhang and
Zengrong Lei and
Xiaojian Wang and
Fengfeng Zhou},
title = {XGraphBoost: Extracting Graph Neural Network-Based Features for a
Better Prediction of Molecular Properties},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2697--2705},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01489},
doi = {10.1021/ACS.JCIM.0C01489},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DengCZLWZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DengCZLWZ21a,
author = {Daiguo Deng and
Xiaowei Chen and
Ruochi Zhang and
Zengrong Lei and
Xiaojian Wang and
Fengfeng Zhou},
title = {Correction to "XGraphBoost: Extracting Graph Neural Network-Based
Features for a Better Prediction of Molecular Properties"},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4820--4822},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00966},
doi = {10.1021/ACS.JCIM.1C00966},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DengCZLWZ21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DengLL21,
author = {Wen{-}Hao Deng and
You Lu and
Rong{-}Zhen Liao},
title = {Revealing the Mechanism of Isethionate Sulfite-Lyase by {QM/MM} Calculations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5871--5882},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00978},
doi = {10.1021/ACS.JCIM.1C00978},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DengLL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DeyRC21,
author = {Debayan Dey and
Suryanarayanarao Ramakumar and
Graeme L. Conn},
title = {Targeted Redesign of Suramin Analogs for Novel Antimicrobial Lead
Development},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4442--4454},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00578},
doi = {10.1021/ACS.JCIM.1C00578},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DeyRC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DiazS21,
author = {Natalia D{\'{\i}}az and
Dimas Su{\'{a}}rez},
title = {Understanding the Conformational Properties of Fluorinated Polypeptides:
Molecular Modelling of Unguisin {A}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {223--237},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00746},
doi = {10.1021/ACS.JCIM.0C00746},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DiazS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DicksonHD21,
author = {Callum J. Dickson and
Viktor Hornak and
Jos{\'{e}} S. Duca},
title = {Relative Binding Free-Energy Calculations at Lipid-Exposed Sites:
Deciphering Hot Spots},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5923--5930},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01147},
doi = {10.1021/ACS.JCIM.1C01147},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DicksonHD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DriverWMNH21,
author = {Mark D. Driver and
Mark J. Williamson and
Nicola De Mitri and
Teodor Nikolov and
Christopher A. Hunter},
title = {SSIPTools: Software and Methodology for Surface Site Interaction Point
{(SSIP)} Approach and Applications},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5331--5335},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01006},
doi = {10.1021/ACS.JCIM.1C01006},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DriverWMNH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EberhardtSTF21,
author = {J{\'{e}}r{\^{o}}me Eberhardt and
Diogo Santos{-}Martins and
Andreas F. Tillack and
Stefano Forli},
title = {AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and
Python Bindings},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3891--3898},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00203},
doi = {10.1021/ACS.JCIM.1C00203},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EberhardtSTF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EkimotoKYI21,
author = {Toru Ekimoto and
Takafumi Kudo and
Tsutomu Yamane and
Mitsunori Ikeguchi},
title = {Mechanism of Vitamin {D} Receptor Ligand-Binding Domain Regulation
Studied by gREST Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3625--3637},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00534},
doi = {10.1021/ACS.JCIM.1C00534},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EkimotoKYI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EspositoLSSR21,
author = {Carmen Esposito and
Gregory A. Landrum and
Nadine Schneider and
Nikolaus Stiefl and
Sereina Riniker},
title = {{GHOST:} Adjusting the Decision Threshold to Handle Imbalanced Data
in Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2623--2640},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00160},
doi = {10.1021/ACS.JCIM.1C00160},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EspositoLSSR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EvansYRCBPBL21,
author = {Daniel J. Evans and
Remy A. Yovanno and
Sanim Rahman and
David W. Cao and
Morgan Q. Beckett and
Milan H. Patel and
Afif F. Bandak and
Albert Y. Lau},
title = {Finding Druggable Sites in Proteins Using {TACTICS}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2897--2910},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00204},
doi = {10.1021/ACS.JCIM.1C00204},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EvansYRCBPBL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FabianEOV21,
author = {Jes{\'{u}}s San Fabi{\'{a}}n and
Ignacio Ema and
Salama Omar and
Jos{\'{e}} Manuel Garc{\'{\i}}a de la Vega},
title = {Toward a Computational {NMR} Procedure for Modeling Dipeptide Side-Chain
Conformation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {6012--6023},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00773},
doi = {10.1021/ACS.JCIM.1C00773},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FabianEOV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FalagueraM21,
author = {Maria J. Falaguera and
Jordi Mestres},
title = {Identification of the Core Chemical Structure in SureChEMBL Patents},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2241--2247},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00151},
doi = {10.1021/ACS.JCIM.1C00151},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FalagueraM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FeinsteinSPPVRM21,
author = {Jeremy Feinstein and
Ganesh Sivaraman and
Kurt Picel and
Brian Peters and
{\'{A}}lvaro V{\'{a}}zquez{-}Mayagoitia and
Arvind Ramanathan and
Margaret Macdonell and
Ian T. Foster and
Eugene Yan},
title = {Uncertainty-Informed Deep Transfer Learning of Perfluoroalkyl and
Polyfluoroalkyl Substance Toxicity},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5793--5803},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01204},
doi = {10.1021/ACS.JCIM.1C01204},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FeinsteinSPPVRM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FengZHCG21,
author = {Yun Hao Feng and
Xiao Peng Zhang and
Liu Fu Hu and
Bo Zhi Chen and
Xin Dong Guo},
title = {Mesoscopic Simulation for the Effect of Cross-Linking Reactions on
the Drug Diffusion Properties in Microneedles},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {4000--4010},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00444},
doi = {10.1021/ACS.JCIM.1C00444},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FengZHCG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FengZWH21,
author = {Yuyu Feng and
Keqiong Zhang and
Qilong Wu and
Sheng{-}You Huang},
title = {NLDock: a Fast Nucleic Acid-Ligand Docking Algorithm for Modeling
RNA/DNA-Ligand Complexes},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4771--4782},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00341},
doi = {10.1021/ACS.JCIM.1C00341},
timestamp = {Mon, 27 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FengZWH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FernandezBFBOO21,
author = {Cristina Gonz{\'{a}}lez Fern{\'{a}}ndez and
Arantza Basauri and
Marcos Fallanza and
Eugenio Bringas and
Chris Oostenbrink and
Inmaculada Ortiz},
title = {Fighting Against Bacterial Lipopolysaccharide-Caused Infections through
Molecular Dynamics Simulations: {A} Review},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4839--4851},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00613},
doi = {10.1021/ACS.JCIM.1C00613},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FernandezBFBOO21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FerreiraSAW21,
author = {Izabela Ferreira and
Sofie Slott and
Kira Astakhova and
Gerald Weber},
title = {Complete Mesoscopic Parameterization of Single {LNA} Modifications
in {DNA} Applied to Oncogene Probe Design},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3615--3624},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00470},
doi = {10.1021/ACS.JCIM.1C00470},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FerreiraSAW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FierroMCJZ21,
author = {Angelica Fierro and
Douglas J. Matthies and
Bruce K. Cassels and
Pablo Jaque and
Gerald Zapata{-}Torres},
title = {5-HT2 Receptor Subfamily and the Halogen Bond Promise},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5001--5012},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00466},
doi = {10.1021/ACS.JCIM.1C00466},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FierroMCJZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FinoLKSNBSDESSP21,
author = {Roberto Fino and
Dominik Lenhart and
Vishal C. Kalel and
Charlotte A. Softley and
Valeria Napolitano and
Ryan Byrne and
Wolfgang Schliebs and
Maciej Dawidowski and
Ralf Erdmann and
Michael Sattler and
Gisbert Schneider and
Oliver Plettenburg and
Grzegorz M. Popowicz},
title = {Computer-Aided Design and Synthesis of a New Class of {PEX14} Inhibitors:
Substituted 2, 3, 4, 5-Tetrahydrobenzo[F][1, 4]oxazepines as Potential
New Trypanocidal Agents},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5256--5268},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00472},
doi = {10.1021/ACS.JCIM.1C00472},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FinoLKSNBSDESSP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FischerFLS21,
author = {Andr{\'{e}} Fischer and
Gabriela Frehner and
Markus A. Lill and
Martin Smiesko},
title = {Conformational Changes of Thyroid Receptors in Response to Antagonists},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {1010--1019},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01403},
doi = {10.1021/ACS.JCIM.0C01403},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FischerFLS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FischerHLS21,
author = {Andr{\'{e}} Fischer and
Florian H{\"{a}}uptli and
Markus A. Lill and
Martin Smiesko},
title = {Computational Assessment of Combination Therapy of Androgen Receptor-Targeting
Compounds},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {1001--1009},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01194},
doi = {10.1021/ACS.JCIM.0C01194},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FischerHLS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FiteNG21,
author = {Shachar Fite and
Omri Nitecki and
Zeev Gross},
title = {Custom Tokenization Dictionary, {CUSTODI:} {A} General, Fast, and
Reversible Data-Driven Representation and Regressor},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3285--3291},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00563},
doi = {10.1021/ACS.JCIM.1C00563},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FiteNG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FloorLEAMHOV21,
author = {Martin Floor and
Kengjie Li and
Miquel Est{\'{e}}vez{-}Gay and
Luis Agull{\'{o}} and
Pau M. Mu{\~{n}}oz{-}Torres and
Jenn K. Hwang and
S{\'{\i}}lvia Osuna and
Jordi Vill{\`{a}}{-}Freixa},
title = {SBMOpenMM: {A} Builder of Structure-Based Models for OpenMM},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3166--3171},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00122},
doi = {10.1021/ACS.JCIM.1C00122},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FloorLEAMHOV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FortunaC21,
author = {Andreia Fortuna and
Paulo J. Costa},
title = {Optimized Halogen Atomic Radii for {PBSA} Calculations Using Off-Center
Point Charges},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3361--3375},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00177},
doi = {10.1021/ACS.JCIM.1C00177},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FortunaC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FrancoeurK21,
author = {Paul G. Francoeur and
David Ryan Koes},
title = {SolTranNet-A Machine Learning Tool for Fast Aqueous Solubility Prediction},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2530--2536},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00331},
doi = {10.1021/ACS.JCIM.1C00331},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FrancoeurK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FrancoeurK21a,
author = {Paul G. Francoeur and
David Ryan Koes},
title = {Correction to "SolTranNet - {A} Machine Learning Tool for Fast Aqueous
Solubility Prediction"},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {4120--4123},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00806},
doi = {10.1021/ACS.JCIM.1C00806},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FrancoeurK21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Fratev21,
author = {Filip Fratev},
title = {{N501Y} and {K417N} Mutations in the Spike Protein of SARS-CoV-2 Alter
the Interactions with Both hACE2 and Human-Derived Antibody: {A} Free
Energy of Perturbation Retrospective Study},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {6079--6084},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01242},
doi = {10.1021/ACS.JCIM.1C01242},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Fratev21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FreidelA21,
author = {Matthew R. Freidel and
Roger S. Armen},
title = {Modeling the Structure-Activity Relationship of Arbidol Derivatives
and Other SARS-CoV-2 Fusion Inhibitors Targeting the {S2} Segment
of the Spike Protein},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5906--5922},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01061},
doi = {10.1021/ACS.JCIM.1C01061},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FreidelA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FreitasFFO21,
author = {Frederico Campos Freitas and
Paulo Henrique Borges Ferreira and
Denize Cristina Favaro and
Ronaldo Junio de Oliveira},
title = {Shedding Light on the Inhibitory Mechanisms of SARS-CoV-1/CoV-2 Spike
Proteins by ACE2-Designed Peptides},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1226--1243},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01320},
doi = {10.1021/ACS.JCIM.0C01320},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FreitasFFO21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FuCCSC21,
author = {Haohao Fu and
Haochuan Chen and
Wensheng Cai and
Xueguang Shao and
Christophe Chipot},
title = {{BFEE2:} Automated, Streamlined, and Accurate Absolute Binding Free-Energy
Calculations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2116--2123},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00269},
doi = {10.1021/ACS.JCIM.1C00269},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FuCCSC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FukuzawaKWKHYWO21,
author = {Kaori Fukuzawa and
Koichiro Kato and
Chiduru Watanabe and
Yusuke Kawashima and
Yuma Handa and
Ami Yamamoto and
Kazuki Watanabe and
Tatsuya Ohyama and
Kikuko Kamisaka and
Daisuke Takaya and
Teruki Honma},
title = {Special Features of {COVID-19} in the {FMODB:} Fragment Molecular
Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related
Proteins},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4594--4612},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00694},
doi = {10.1021/ACS.JCIM.1C00694},
timestamp = {Wed, 22 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FukuzawaKWKHYWO21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GallyPCW21,
author = {Jos{\'{e}}{-}Manuel Gally and
Axel Pahl and
Paul Czodrowski and
Herbert Waldmann},
title = {Pseudonatural Products Occur Frequently in Biologically Relevant Compounds},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5458--5468},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01084},
doi = {10.1021/ACS.JCIM.1C01084},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GallyPCW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GalmesSM21,
author = {Miquel A. Galm{\'{e}}s and
Katarzyna Swiderek and
Vicent Moliner},
title = {Computational Studies Suggest Promiscuous Candida antarctica Lipase
{B} as an Environmentally Friendly Alternative for the Production
of Epoxides},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3604--3614},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00425},
doi = {10.1021/ACS.JCIM.1C00425},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GalmesSM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Galvez-Llompart21,
author = {Mar{\'{\i}}a G{\'{a}}lvez{-}Llompart and
Riccardo Ocello and
Laura Rullo and
Serena Stamatakos and
Irene Alessandrini and
Riccardo Zanni and
I{\~{n}}aki Tu{\~{n}}{\'{o}}n and
Andrea Cavalli and
Sanzio Candeletti and
Matteo Masetti and
Patrizia Romualdi and
Maurizio Recanatini},
title = {Targeting the {JAK/STAT} Pathway: {A} Combined Ligand- and Target-Based
Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {3091--3108},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01468},
doi = {10.1021/ACS.JCIM.0C01468},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Galvez-Llompart21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GalvezZGB21,
author = {Jorge G{\'{a}}lvez and
Riccardo Zanni and
Mar{\'{\i}}a G{\'{a}}lvez{-}Llompart and
Jos{\'{e}} Mar{\'{\i}}a Benlloch},
title = {Macrolides May Prevent Severe Acute Respiratory Syndrome Coronavirus
2 Entry into Cells: {A} Quantitative Structure Activity Relationship
Study and Experimental Validation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {2016--2025},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01394},
doi = {10.1021/ACS.JCIM.0C01394},
timestamp = {Tue, 22 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GalvezZGB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GantzerCN21,
author = {Philippe Gantzer and
Beno{\^{\i}}t Creton and
Carlos Nieto{-}Draghi},
title = {Comparisons of Molecular Structure Generation Methods Based on Fragment
Assemblies and Genetic Graphs},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4245--4258},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00803},
doi = {10.1021/ACS.JCIM.1C00803},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GantzerCN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GaoLSLKQKWKI21,
author = {Ya Gao and
Jumin Lee and
Iain Peter Shand Smith and
Hwayoung Lee and
Seonghoon Kim and
Yifei Qi and
Jeffery B. Klauda and
G{\"{o}}ran Widmalm and
Syma Khalid and
Wonpil Im},
title = {{CHARMM-GUI} Supports Hydrogen Mass Repartitioning and Different Protonation
States of Phosphates in Lipopolysaccharides},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {831--839},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01360},
doi = {10.1021/ACS.JCIM.0C01360},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GaoLSLKQKWKI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GaoPSCJ21,
author = {Hanyu Gao and
Jean Pauphilet and
Thomas J. Struble and
Connor W. Coley and
Klavs F. Jensen},
title = {Direct Optimization across Computer-Generated Reaction Networks Balances
Materials Use and Feasibility of Synthesis Plans for Molecule Libraries},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {493--504},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01032},
doi = {10.1021/ACS.JCIM.0C01032},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GaoPSCJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GarciaUCAJ21,
author = {Yadiris Garc{\'{\i}}a and
Brandon A. {\'{U}}suga and
Cristian H. Campos and
Joel B. Alderete and
Ver{\'{o}}nica A. Jim{\'{e}}nez},
title = {NanoMIPs Design for Fucose and Mannose Recognition: {A} Molecular
Dynamics Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {2048--2061},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01446},
doi = {10.1021/ACS.JCIM.0C01446},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GarciaUCAJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GawriljukFPZLRM21,
author = {Victor O. Gawriljuk and
Daniel H. Foil and
Ana C. Puhl and
Kimberley M. Zorn and
Thomas R. Lane and
Olga Riabova and
Vadim Makarov and
Andre S. Godoy and
Glaucius Oliva and
Sean Ekins},
title = {Development of Machine Learning Models and the Discovery of a New
Antiviral Compound against Yellow Fever Virus},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3804--3813},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00460},
doi = {10.1021/ACS.JCIM.1C00460},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GawriljukFPZLRM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GawriljukZPZFLH21,
author = {Victor O. Gawriljuk and
Phyo Phyo Kyaw Zin and
Ana C. Puhl and
Kimberley M. Zorn and
Daniel H. Foil and
Thomas R. Lane and
Brett Hurst and
Tatyana Almeida Tavella and
Fabio Trindade Maranh{\~{a}}o Costa and
Premkumar Lakshmanane and
Jean Bernatchez and
Andre S. Godoy and
Glaucius Oliva and
Jair L. Siqueira{-}Neto and
Peter B. Madrid and
Sean Ekins},
title = {Machine Learning Models Identify Inhibitors of SARS-CoV-2},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4224--4235},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00683},
doi = {10.1021/ACS.JCIM.1C00683},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GawriljukZPZFLH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GeHM21,
author = {Yunhui Ge and
David F. Hahn and
David L. Mobley},
title = {A Benchmark of Electrostatic Method Performance in Relative Binding
Free Energy Calculations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1048--1052},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01424},
doi = {10.1021/ACS.JCIM.0C01424},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GeHM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GeZEV21,
author = {Yunhui Ge and
Si Zhang and
Mate Erdelyi and
Vincent A. Voelz},
title = {Solution-State Preorganization of Cyclic {\(\beta\)}-Hairpin Ligands
Determines Binding Mechanism and Affinities for {MDM2}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2353--2367},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00029},
doi = {10.1021/ACS.JCIM.1C00029},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GeZEV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GenhedenEB21,
author = {Samuel Genheden and
Ola Engkvist and
Esben Jannik Bjerrum},
title = {Clustering of Synthetic Routes Using Tree Edit Distance},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3899--3907},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00232},
doi = {10.1021/ACS.JCIM.1C00232},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GenhedenEB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GiangrecoMC21,
author = {Ilenia Giangreco and
Abhik Mukhopadhyay and
Jason C. Cole},
title = {Validation of a Field-Based Ligand Screener Using a Novel Benchmarking
Data Set for Assessing 3D-Based Virtual Screening Methods},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5841--5852},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00866},
doi = {10.1021/ACS.JCIM.1C00866},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GiangrecoMC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GiannosLBHDB21,
author = {Thomas Giannos and
Samo Lesnik and
Urban Bren and
Milan Hodoscek and
Tatiana Domratcheva and
Ana{-}Nicoleta Bondar},
title = {{CHARMM} Force-Field Parameters for Morphine, Heroin, and Oliceridine,
and Conformational Dynamics of Opioid Drugs},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3964--3977},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00667},
doi = {10.1021/ACS.JCIM.1C00667},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GiannosLBHDB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GimadievNBMMSV21,
author = {Timur Gimadiev and
Ramil I. Nugmanov and
Dinar Batyrshin and
Timur I. Madzhidov and
Satoshi Maeda and
Pavel Sidorov and
Alexandre Varnek},
title = {Combined Graph/Relational Database Management System for Calculated
Chemical Reaction Pathway Data},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {554--559},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01280},
doi = {10.1021/ACS.JCIM.0C01280},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GimadievNBMMSV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GlaabMA21,
author = {Enrico Glaab and
Ganesh Babu Manoharan and
Daniel Abankwa},
title = {Pharmacophore Model for SARS-CoV-2 3CLpro Small-Molecule Inhibitors
and in Vitro Experimental Validation of Computationally Screened Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {4082--4096},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00258},
doi = {10.1021/ACS.JCIM.1C00258},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GlaabMA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GoelRLP21,
author = {Manan Goel and
Shampa Raghunathan and
Siddhartha Laghuvarapu and
U. Deva Priyakumar},
title = {MoleGuLAR: Molecule Generation Using Reinforcement Learning with Alternating
Rewards},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5815--5826},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01341},
doi = {10.1021/ACS.JCIM.1C01341},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GoelRLP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GolcukHEYG21,
author = {Mert Golcuk and
Aysima Hacisuleyman and
Burak Erman and
Ahmet Yildiz and
Mert Gur},
title = {Binding Mechanism of Neutralizing Nanobodies Targeting SARS-CoV-2
Spike Glycoprotein},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5152--5160},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00695},
doi = {10.1021/ACS.JCIM.1C00695},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GolcukHEYG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GomesSLGMM21,
author = {Anderson A. Gomes and
Gustavo F. da Silva and
Sirish Kaushik Lakkaraju and
Beatriz Gomes Guimar{\~{a}}es and
Alexander D. MacKerell Jr. and
Maria de Lourdes B. Magalh{\~{a}}es},
title = {Insights into Glucose-6-phosphate Allosteric Activation of {\(\beta\)}-Glucosidase
{A}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1931--1941},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01450},
doi = {10.1021/ACS.JCIM.0C01450},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GomesSLGMM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GongF21,
author = {Ting Gong and
Jianfen Fan},
title = {Study on the Assembly Mechanisms and Transport Properties of Transmembrane
End-Charged Cyclic Peptide Nanotubes},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2754--2765},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00194},
doi = {10.1021/ACS.JCIM.1C00194},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GongF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GongLZWHL21,
author = {Weikang Gong and
Yang Liu and
Yanpeng Zhao and
Shihao Wang and
Zhongjie Han and
Chunhua Li},
title = {Equally Weighted Multiscale Elastic Network Model and Its Comparison
with Traditional and Parameter-Free Models},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {921--937},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01178},
doi = {10.1021/ACS.JCIM.0C01178},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GongLZWHL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Gonzalez-Resines21,
author = {Saul Gonzalez{-}Resines and
Peter J. Quinn and
Richard J. Naftalin and
Carmen Domene},
title = {Multiple Interactions of Glucose with the Extra-Membranous Loops of
{GLUT1} Aid Transport},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3559--3570},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00310},
doi = {10.1021/ACS.JCIM.1C00310},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Gonzalez-Resines21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GonzalezMV21,
author = {Duv{\'{a}}n Gonz{\'{a}}lez and
Luis Macaya and
Esteban V{\"{o}}hringer{-}Martinez},
title = {Molecular Environment-Specific Atomic Charges Improve Binding Affinity
Predictions of {SAMPL5} Host-Guest Systems},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4462--4474},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00655},
doi = {10.1021/ACS.JCIM.1C00655},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GonzalezMV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Goode-RomeroDM21,
author = {Guillermo Goode{-}Romero and
Laura Dominguez and
Ana Mart{\'{\i}}nez},
title = {Electron Donor-Acceptor Properties of Different Muscarinic Ligands:
On the Road to Control Schizophrenia},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5117--5124},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00780},
doi = {10.1021/ACS.JCIM.1C00780},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Goode-RomeroDM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GoraiSSDM21,
author = {Biswajit Gorai and
Anil Kumar Sahoo and
Anand Srivastava and
Narendra M. Dixit and
Prabal K. Maiti},
title = {Concerted Interactions between Multiple gp41 Trimers and the Target
Cell Lipidome May Be Required for {HIV-1} Entry},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {444--454},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01291},
doi = {10.1021/ACS.JCIM.0C01291},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GoraiSSDM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Gotzias21,
author = {Anastasios Gotzias},
title = {Binding Free Energy Calculations of Bilayer Graphenes Using Molecular
Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1164--1171},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00043},
doi = {10.1021/ACS.JCIM.1C00043},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Gotzias21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GreenD21,
author = {Harrison Green and
Jacob D. Durrant},
title = {DeepFrag: An Open-Source Browser App for Deep-Learning Lead Optimization},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2523--2529},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00103},
doi = {10.1021/ACS.JCIM.1C00103},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GreenD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuSYIS21,
author = {Shuo Gu and
Matthew S. Smith and
Ying Yang and
John J. Irwin and
Brian K. Shoichet},
title = {Ligand Strain Energy in Large Library Docking},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4331--4341},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00368},
doi = {10.1021/ACS.JCIM.1C00368},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuSYIS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuanLHH21,
author = {Xingyi Guan and
Itai Leven and
Farnaz Heidar{-}Zadeh and
Teresa Head{-}Gordon},
title = {Protein C-GeM: {A} Coarse-Grained Electron Model for Fast and Accurate
Protein Electrostatics Prediction},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4357--4369},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00388},
doi = {10.1021/ACS.JCIM.1C00388},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuanLHH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GucluKAA21,
author = {Tandac F. Guclu and
Nazli Kocatug and
Ali Rana Atilgan and
Canan Atilgan},
title = {N-Terminus of the Third {PDZ} Domain of {PSD-95} Orchestrates Allosteric
Communication for Selective Ligand Binding},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {347--357},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01079},
doi = {10.1021/ACS.JCIM.0C01079},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GucluKAA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GundeSHM21,
author = {Miha Gunde and
Nicolas Salles and
Anne H{\'{e}}meryck and
Layla Martin{-}Samos},
title = {{IRA:} {A} Shape Matching Approach for Recognition and Comparison
of Generic Atomic Patterns},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5446--5457},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00567},
doi = {10.1021/ACS.JCIM.1C00567},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GundeSHM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuoIGQCJB21,
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 = {Correction to Automated Chemical Reaction Extraction from Scientific
Literature},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {4124},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00834},
doi = {10.1021/ACS.JCIM.1C00834},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuoIGQCJB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuoNH21,
author = {Yan Guo and
Noritaka Nishida and
Tyuji Hoshino},
title = {Quantifying the Separation of Positive and Negative Areas in Electrostatic
Potential for Predicting Feasibility of Ammonium Sulfate for Protein
Crystallization},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4571--4581},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00505},
doi = {10.1021/ACS.JCIM.1C00505},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuoNH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuoYHHGWCYQR21,
author = {Xue{-}Hui Guo and
Li{-}Bo Yu and
Xue{-}Li Hao and
Tengfei He and
Jing{-}Fu Guo and
Xue Wei and
Wei{-}Bo Cui and
Li{-}Ying Yu and
Zexing Qu and
Ai{-}Min Ren},
title = {Theoretical Study of a Two-Photon Fluorescent Probe Based on Nile
Red Derivatives with Controllable Fluorescence Wavelength and Water
Solubility},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5082--5097},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00635},
doi = {10.1021/ACS.JCIM.1C00635},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuoYHHGWCYQR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuptaV21,
author = {Udit Gupta and
Dionisios G. Vlachos},
title = {Learning Chemistry of Complex Reaction Systems via a Python First-Principles
Reaction Rule Stencil (pReSt) Generator},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3431--3441},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00297},
doi = {10.1021/ACS.JCIM.1C00297},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuptaV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuptaZ21,
author = {Aayush Gupta and
Huan{-}Xiang Zhou},
title = {Machine Learning-Enabled Pipeline for Large-Scale Virtual Drug Screening},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4236--4244},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00710},
doi = {10.1021/ACS.JCIM.1C00710},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuptaZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuterresPCI21,
author = {Hugo Guterres and
Sang{-}Jun Park and
Yiwei Cao and
Wonpil Im},
title = {{CHARMM-GUI} Ligand Designer for Template-Based Virtual Ligand Design
in a Binding Site},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5336--5342},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01156},
doi = {10.1021/ACS.JCIM.1C01156},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuterresPCI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuterresPJI21,
author = {Hugo Guterres and
Sang{-}Jun Park and
Wei Jiang and
Wonpil Im},
title = {Ligand-Binding-Site Refinement to Generate Reliable Holo Protein Structure
Conformations from Apo Structures},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {535--546},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01354},
doi = {10.1021/ACS.JCIM.0C01354},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuterresPJI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuterresPZI21,
author = {Hugo Guterres and
Sang{-}Jun Park and
Han Zhang and
Wonpil Im},
title = {{CHARMM-GUI} {LBS} Finder {\&} Refiner for Ligand Binding Site
Prediction and Refinement},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3744--3751},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00561},
doi = {10.1021/ACS.JCIM.1C00561},
timestamp = {Wed, 04 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuterresPZI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HalderPS21,
author = {Prosun Halder and
Prerna and
Jayant K. Singh},
title = {Building Unit Extractor for Metal-Organic Frameworks},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5827--5840},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00547},
doi = {10.1021/ACS.JCIM.1C00547},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HalderPS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HantzL21,
author = {Eric R. Hantz and
Steffen Lindert},
title = {Adaptative Steered Molecular Dynamics Study of Mutagenesis Effects
on Calcium Affinity in the Regulatory Domain of Cardiac Troponin {C}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {3052--3057},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00419},
doi = {10.1021/ACS.JCIM.1C00419},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HantzL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaoM21,
author = {Yun Hao and
Jason H. Moore},
title = {TargetTox: {A} Feature Selection Pipeline for Identifying Predictive
Targets Associated with Drug Toxicity},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5386--5394},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00733},
doi = {10.1021/ACS.JCIM.1C00733},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaoM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HasicI21,
author = {Haris Hasic and
Takashi Ishida},
title = {Single-Step Retrosynthesis Prediction Based on the Identification
of Potential Disconnection Sites Using Molecular Substructure Fingerprints},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {641--652},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01100},
doi = {10.1021/ACS.JCIM.0C01100},
timestamp = {Mon, 21 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HasicI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaslakZDAM21,
author = {Zeynep Pinar Haslak and
Sabrina Zareb and
Ilknur Dogan and
Viktorya Aviyente and
Gerald Monard},
title = {Using Atomic Charges to Describe the pKa of Carboxylic Acids},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2733--2743},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00059},
doi = {10.1021/ACS.JCIM.1C00059},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HaslakZDAM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HassanC21,
author = {Mosavverul Hassan and
Evangelos A. Coutsias},
title = {Kinematic Reconstruction of Cyclic Peptides and Protein Backbones
from Partial Data},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4975--5000},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00453},
doi = {10.1021/ACS.JCIM.1C00453},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HassanC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HavranekCWPI21,
author = {Brandon Havranek and
Kui K. Chan and
Austin Wu and
Erik Procko and
Shahidul M. Islam},
title = {Computationally Designed {ACE2} Decoy Receptor Binds SARS-CoV-2 Spike
{(S)} Protein with Tight Nanomolar Affinity},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4656--4669},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00783},
doi = {10.1021/ACS.JCIM.1C00783},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HavranekCWPI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HayatshahiLTCB021,
author = {Hamed S. Hayatshahi and
Robert R. Luedtke and
Michelle Taylor and
Peng{-}Jen Chen and
Benjamin E. Blass and
Jin Liu},
title = {Factors Governing Selectivity of Dopamine Receptor Binding Compounds
for {D2R} and {D3R} Subtypes},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2829--2843},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00036},
doi = {10.1021/ACS.JCIM.1C00036},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HayatshahiLTCB021.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeLS021,
author = {Huan He and
Yuying Liu and
Yunxiang Sun and
Feng Ding},
title = {Misfolding and Self-Assembly Dynamics of Microtubule-Binding Repeats
of the Alzheimer-Related Protein Tau},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2916--2925},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00217},
doi = {10.1021/ACS.JCIM.1C00217},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HeLS021.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HealSKLEKMH21,
author = {Jonathan R. Heal and
Joseph M. Sheridan and
Manisha Kulkarni and
Neill Liptrott and
Deirdre Egan and
Saye Khoo and
Ian Matthews and
William D. O. Hamilton},
title = {{AUTOSTERE:} Systematic Search for Scaffold Replacement Opportunities
within Structural Databases},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1778--1788},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01261},
doi = {10.1021/ACS.JCIM.0C01261},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HealSKLEKMH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeidGSCFG21,
author = {Esther Heid and
Samuel Goldman and
Karthik Sankaranarayanan and
Connor W. Coley and
Christoph Flamm and
William H. Green Jr.},
title = {EHreact: Extended Hasse Diagrams for the Extraction and Scoring of
Enzymatic Reaction Templates},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4949--4961},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00921},
doi = {10.1021/ACS.JCIM.1C00921},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HeidGSCFG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeoPS21,
author = {Lim Heo and
Sangwoo Park and
Chaok Seok},
title = {GalaxyWater-wKGB: Prediction of Water Positions on Protein Structure
Using wKGB Statistical Potential},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2283--2293},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01434},
doi = {10.1021/ACS.JCIM.0C01434},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HeoPS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Hernandez-MezaS21,
author = {Juan M. Hern{\'{a}}ndez{-}Meza and
Sergio Mares S{\'{a}}mano and
Ram{\'{o}}n Gardu{\~{n}}o{-}Ju{\'{a}}rez},
title = {Insights into the Molecular Inhibition of the Oncogenic Channel {KV10.1}
by Globular Toxins},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2328--2340},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01353},
doi = {10.1021/ACS.JCIM.0C01353},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Hernandez-MezaS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HollanderRAH21,
author = {Markus Hollander and
David J. N. P. Rasp and
Moomal Aziz and
Volkhard Helms},
title = {ProPores2: Web Service and Stand-Alone Tool for Identifying, Manipulating,
and Visualizing Pores in Protein Structures},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1555--1559},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00154},
doi = {10.1021/ACS.JCIM.1C00154},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HollanderRAH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HongMSBBMPSLWMJ21,
author = {Richard S. Hong and
Alessandra Mattei and
Ahmad Y. Sheikh and
Rajni Miglani Bhardwaj and
Michael A. Bellucci and
Keith F. McDaniel and
M. Olivia Pierce and
Guangxu Sun and
Sizhu Li and
Lingle Wang and
Sayan Mondal and
Jianguo Ji and
Thomas B. Borchardt},
title = {Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular
Conformation and Packing to Access Aqueous Thermodynamic Solubility:
{A} Case Study of Orally Available Bromodomain and Extraterminal Domain
Inhibitor Lead Optimization Series},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1412--1426},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01410},
doi = {10.1021/ACS.JCIM.0C01410},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HongMSBBMPSLWMJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuBGW21,
author = {Zhicheng Hu and
Lihua Bie and
Jun Gao and
Xiaocong Wang},
title = {Insights into Selectin Inhibitor Design from Endogenous Isomeric Ligands
of SLea and SLex},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {6085--6093},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01356},
doi = {10.1021/ACS.JCIM.1C01356},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuBGW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuJP21,
author = {Qiaoyu Hu and
Vindi M. Jayasinghe{-}Arachchige and
Rajeev Prabhakar},
title = {Degradation of a Main Plastic Pollutant Polyethylene Terephthalate
by Two Distinct Proteases (Neprilysin and Cutinase-like Enzyme)},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {764--776},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00797},
doi = {10.1021/ACS.JCIM.0C00797},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuJP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuRZZY21,
author = {Jun Hu and
Liang Rao and
Yi{-}Heng Zhu and
Gui{-}Jun Zhang and
Dong{-}Jun Yu},
title = {TargetDBP+: Enhancing the Performance of Identifying DNA-Binding Proteins
via Weighted Convolutional Features},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {505--515},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00735},
doi = {10.1021/ACS.JCIM.0C00735},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuRZZY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuYZXRC21,
author = {Lizhao Hu and
Yuyao Yang and
Shuangjia Zheng and
Jun Xu and
Ting Ran and
Hongming Chen},
title = {Kinase Inhibitor Scaffold Hopping with Deep Learning Approaches},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4900--4912},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00608},
doi = {10.1021/ACS.JCIM.1C00608},
timestamp = {Wed, 27 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuYZXRC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuaiSS21,
author = {Zhe Huai and
Zhaoxi Shen and
Zhaoxi Sun},
title = {Binding Thermodynamics and Interaction Patterns of Inhibitor-Major
Urinary Protein-I Binding from Extensive Free-Energy Calculations:
Benchmarking {AMBER} Force Fields},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {284--297},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01217},
doi = {10.1021/ACS.JCIM.0C01217},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuaiSS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangL21,
author = {Liyuan Huang and
Chen Ling},
title = {Leveraging Transfer Learning and Chemical Principles toward Interpretable
Materials Properties},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4200--4209},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00434},
doi = {10.1021/ACS.JCIM.1C00434},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuangL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HurleyNGSV21,
author = {Matthew F. D. Hurley and
Justin D. Northrup and
Yunhui Ge and
Christian E. Schafmeister and
Vincent A. Voelz},
title = {Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in
Solution},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2818--2828},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00447},
doi = {10.1021/ACS.JCIM.1C00447},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HurleyNGSV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JacobsenHS21,
author = {Luise Jacobsen and
Peter Husen and
Ilia A. Solov'yov},
title = {Inhibition Mechanism of Antimalarial Drugs Targeting the Cytochrome
bc1 Complex},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1334--1345},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01148},
doi = {10.1021/ACS.JCIM.0C01148},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JacobsenHS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JainGD21,
author = {Karnesh Jain and
Othman Ghribi and
Jerome Delhommelle},
title = {Folding Free-Energy Landscape of {\(\alpha\)}-Synuclein {(35-97)}
Via Replica Exchange Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {432--443},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01278},
doi = {10.1021/ACS.JCIM.0C01278},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JainGD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JainSAMKTNSZ21,
author = {Sankalp Jain and
Vishal B. Siramshetty and
Vinicius M. Alves and
Eugene N. Muratov and
Nicole C. Kleinstreuer and
Alexander Tropsha and
Marc C. Nicklaus and
Anton Simeonov and
Alexey V. Zakharov},
title = {Large-Scale Modeling of Multispecies Acute Toxicity End Points Using
Consensus of Multitask Deep Learning Methods},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {653--663},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01164},
doi = {10.1021/ACS.JCIM.0C01164},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JainSAMKTNSZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JanosM21,
author = {Pavel Janos and
Alessandra Magistrato},
title = {All-Atom Simulations Uncover the Molecular Terms of the {NKCC1} Transport
Mechanism},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3649--3658},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00551},
doi = {10.1021/ACS.JCIM.1C00551},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JanosM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JawadAPC21,
author = {Bahaa Jawad and
Puja Adhikari and
Rudolf Podgornik and
Wai{-}Yim Ching},
title = {Key Interacting Residues between {RBD} of SARS-CoV-2 and {ACE2} Receptor:
Combination of Molecular Dynamics Simulation and Density Functional
Calculation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4425--4441},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00560},
doi = {10.1021/ACS.JCIM.1C00560},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JawadAPC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JhunjhunwalaABH21,
author = {Ayush Jhunjhunwala and
Zakir Ali and
Sohini Bhattacharya and
Antarip Halder and
Abhijit Mitra and
Purshotam Sharma},
title = {On the Nature of Nucleobase Stacking in {RNA:} {A} Comprehensive Survey
of Its Structural Variability and a Systematic Classification of Associated
Interactions},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1470--1480},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01225},
doi = {10.1021/ACS.JCIM.0C01225},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JhunjhunwalaABH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiaYYCLW21,
author = {Wenqiang Jia and
Zhuo Yang and
Minjian Yang and
Liang Cheng and
Zengrong Lei and
Xiaojian Wang},
title = {Machine Learning Enhanced Spectrum Recognition Based on Computer Vision
{(SRCV)} for Intelligent {NMR} Data Extraction},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {21--25},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01046},
doi = {10.1021/ACS.JCIM.0C01046},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JiaYYCLW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiangWW21,
author = {Jian Jiang and
Rui Wang and
Guo{-}Wei Wei},
title = {GGL-Tox: Geometric Graph Learning for Toxicity Prediction},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1691--1700},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01294},
doi = {10.1021/ACS.JCIM.0C01294},
timestamp = {Mon, 27 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JiangWW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Jimenez-LunaSWS21,
author = {Jos{\'{e}} Jim{\'{e}}nez{-}Luna and
Miha Skalic and
Nils Weskamp and
Gisbert Schneider},
title = {Coloring Molecules with Explainable Artificial Intelligence for Preclinical
Relevance Assessment},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1083--1094},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01344},
doi = {10.1021/ACS.JCIM.0C01344},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Jimenez-LunaSWS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Jimenez21,
author = {Ver{\'{o}}nica A. Jim{\'{e}}nez},
title = {On the Microtubule-Stabilizing Properties of a Tau Oligopeptide},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5682--5691},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00955},
doi = {10.1021/ACS.JCIM.1C00955},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Jimenez21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JimenezNDMCCA21,
author = {Ver{\'{o}}nica A. Jim{\'{e}}nez and
Karen R. Navarrete and
Mario Duque{-}Nore{\~{n}}a and
Kelly P. Marrugo and
Mar{\'{\i}}a A. Contreras and
Cristian H. Campos and
Joel B. Alderete},
title = {Rational Design of Novel Glycomimetic Peptides for E-Selectin Targeting},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2463--2474},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00295},
doi = {10.1021/ACS.JCIM.1C00295},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JimenezNDMCCA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JinN21,
author = {Iljung Jin and
Hojung Nam},
title = {HiDRA: Hierarchical Network for Drug Response Prediction with Attention},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3858--3867},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00706},
doi = {10.1021/ACS.JCIM.1C00706},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JinN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JingLR21,
author = {Zhifeng Jing and
Chengwen Liu and
Pengyu Y. Ren},
title = {Advanced Electrostatic Model for Monovalent Ions Based on Ab Initio
Energy Decomposition},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2806--2817},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00426},
doi = {10.1021/ACS.JCIM.1C00426},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JingLR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JonesKZZSBKWLA21,
author = {Derek Jones and
Hyojin Kim and
Xiaohua Zhang and
Adam T. Zemla and
Garrett Stevenson and
W. F. Drew Bennett and
Daniel A. Kirshner and
Sergio Ernesto Wong and
Felice C. Lightstone and
Jonathan E. Allen},
title = {Improved Protein-Ligand Binding Affinity Prediction with Structure-Based
Deep Fusion Inference},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1583--1592},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01306},
doi = {10.1021/ACS.JCIM.0C01306},
timestamp = {Thu, 31 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JonesKZZSBKWLA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JuBLL21,
author = {Cheng{-}Wei Ju and
Hanzhi Bai and
Bo Li and
Rizhang Liu},
title = {Machine Learning Enables Highly Accurate Predictions of Photophysical
Properties of Organic Fluorescent Materials: Emission Wavelengths
and Quantum Yields},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1053--1065},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01203},
doi = {10.1021/ACS.JCIM.0C01203},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JuBLL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KabelkaBV21,
author = {Ivo Kabelka and
Radim Brozek and
Robert V{\'{a}}cha},
title = {Selecting Collective Variables and Free-Energy Methods for Peptide
Translocation across Membranes},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {819--830},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01312},
doi = {10.1021/ACS.JCIM.0C01312},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KabelkaBV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KaitohY21,
author = {Kazuma Kaitoh and
Yoshihiro Yamanishi},
title = {{TRIOMPHE:} Transcriptome-Based Inference and Generation of Molecules
with Desired Phenotypes by Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4303--4320},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00967},
doi = {10.1021/ACS.JCIM.1C00967},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KaitohY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KalhorT21,
author = {Hamid R. Kalhor and
Elham Taghikhani},
title = {Probe into the Molecular Mechanism of Ibuprofen Interaction with Warfarin
Bound to Human Serum Albumin in Comparison to Ascorbic and Salicylic
Acids: Allosteric Inhibition of Anticoagulant Release},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {4045--4057},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00352},
doi = {10.1021/ACS.JCIM.1C00352},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KalhorT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KarimiWWS21,
author = {Mostafa Karimi and
Di Wu and
Zhangyang Wang and
Yang Shen},
title = {Explainable Deep Relational Networks for Predicting Compound-Protein
Affinities and Contacts},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {46--66},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00866},
doi = {10.1021/ACS.JCIM.0C00866},
timestamp = {Fri, 01 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KarimiWWS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KaurGWS21,
author = {Sarabjeet Kaur and
Payal Grover and
Stacey D. Wetmore and
Purshotam Sharma},
title = {Role of Stacking Interactions in the Stability of Primitive Genetics:
{A} Quantum Chemical View},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4321--4330},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00276},
doi = {10.1021/ACS.JCIM.1C00276},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KaurGWS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KellyHBOSSATWD21,
author = {Brendan Kelly and
Scott A. Hollingsworth and
David C. Blakemore and
Robert M. Owen and
R. Ian Storer and
Nigel A. Swain and
Deniz Aydin and
Rubben Torella and
Joseph S. Warmus and
Ron O. Dror},
title = {Delineating the Ligand-Receptor Interactions That Lead to Biased Signaling
at the {\(\mu\)}-Opioid Receptor},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3696--3707},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00585},
doi = {10.1021/ACS.JCIM.1C00585},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KellyHBOSSATWD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhairallahRB21,
author = {Afrah Khairallah and
Caroline J. Ross and
{\"{O}}zlem Tastan Bishop},
title = {{GTP} Cyclohydrolase {I} as a Potential Drug Target: New Insights
into Its Allosteric Modulation via Normal Mode Analysis},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4701--4719},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00898},
doi = {10.1021/ACS.JCIM.1C00898},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KhairallahRB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhrenovaKN21,
author = {Maria G. Khrenova and
Anna M. Kulakova and
Alexander V. Nemukhin},
title = {Light-Induced Change of Arginine Conformation Modulates the Rate of
Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion
in the Optogenetic System Containing Photoactivated Adenylyl Cyclase},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1215--1225},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01308},
doi = {10.1021/ACS.JCIM.0C01308},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KhrenovaKN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhrenovaMN21,
author = {Maria G. Khrenova and
Fedor D. Mulashkin and
Alexander V. Nemukhin},
title = {Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole
Moment Variation upon Excitation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5125--5132},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00981},
doi = {10.1021/ACS.JCIM.1C00981},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KhrenovaMN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KilgourLWRS21,
author = {Michael Kilgour and
Tao Liu and
Brandon D. Walker and
Pengyu Y. Ren and
Lena Simine},
title = {{E2EDNA:} Simulation Protocol for {DNA} Aptamers with Ligands},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4139--4144},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00696},
doi = {10.1021/ACS.JCIM.1C00696},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KilgourLWRS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KimCK21,
author = {Dong{-}Gun Kim and
Yoonjoo Choi and
Hak{-}Sung Kim},
title = {Epitopes of Protein Binders Are Related to the Structural Flexibility
of a Target Protein Surface},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {2099--2107},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01397},
doi = {10.1021/ACS.JCIM.0C01397},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KimCK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KimLKPC21,
author = {Eunji Kim and
Dongseon Lee and
Youngchun Kwon and
Min Sik Park and
Youn{-}Suk Choi},
title = {Valid, Plausible, and Diverse Retrosynthesis Using Tied Two-Way Transformers
with Latent Variables},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {123--133},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01074},
doi = {10.1021/ACS.JCIM.0C01074},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KimLKPC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KimNL21,
author = {Hyunseung Kim and
Jonggeol Na and
Won Bo Lee},
title = {Generative Chemical Transformer: Neural Machine Learning of Molecular
Geometric Structures from Chemical Language via Attention},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5804--5814},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01289},
doi = {10.1021/ACS.JCIM.1C01289},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KimNL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KimPKJC21,
author = {Minsup Kim and
Kichul Park and
Wonsang Kim and
Sangwon Jung and
Art E. Cho},
title = {Target-Specific Drug Design Method Combining Deep Learning and Water
Pharmacophore},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {36--45},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00757},
doi = {10.1021/ACS.JCIM.0C00757},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KimPKJC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KjolbyeMWAMFS21,
author = {Lisbeth Ravnkilde Kj{\o}lbye and
Leonardo De Maria and
Tsjerk A. Wassenaar and
Haleh Abdizadeh and
Siewert J. Marrink and
Jesper Ferkinghoff{-}Borg and
Birgit Schi{\o}tt},
title = {General Protocol for Constructing Molecular Models of Nanodiscs},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2869--2883},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00157},
doi = {10.1021/ACS.JCIM.1C00157},
timestamp = {Fri, 13 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KjolbyeMWAMFS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KolokourisKK21,
author = {Dimitrios Kolokouris and
Iris E. Kalenderoglou and
Antonios Kolocouris},
title = {Inside and Out of the Pore: Comparing Interactions and Molecular Dynamics
of Influenza {A} {M2} Viroporin Complexes in Standard Lipid Bilayers},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5550--5568},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00264},
doi = {10.1021/ACS.JCIM.1C00264},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KolokourisKK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KomissarovRHV21,
author = {Leonid Komissarov and
Robert R{\"{u}}ger and
Matti Hellstr{\"{o}}m and
Toon Verstraelen},
title = {ParAMS: Parameter Optimization for Atomistic and Molecular Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3737--3743},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00333},
doi = {10.1021/ACS.JCIM.1C00333},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KomissarovRHV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KomissarovV21,
author = {Leonid Komissarov and
Toon Verstraelen},
title = {Improving the Silicon Interactions of GFN-xTB},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5931--5937},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01170},
doi = {10.1021/ACS.JCIM.1C01170},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KomissarovV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KoncLSJ21,
author = {Janez Konc and
Samo Lesnik and
Blaz Skrlj and
Dusanka Janezic},
title = {ProBiS-Dock Database: {A} Web Server and Interactive Web Repository
of Small Ligand-Protein Binding Sites for Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {4097--4107},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00454},
doi = {10.1021/ACS.JCIM.1C00454},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KoncLSJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KongXZLC21,
author = {Xiaotian Kong and
Enming Xing and
Tony Zhuang and
Pui{-}Kai Li and
Xiaolin Cheng},
title = {Mechanistic Insights into the Allosteric Inhibition of Androgen Receptors
by Binding Function 3 Antagonists from an Integrated Molecular Modeling
Study},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3477--3494},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00124},
doi = {10.1021/ACS.JCIM.1C00124},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KongXZLC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KonshinaDE21,
author = {Anastasia G. Konshina and
Peter V. Dubovskii and
Roman G. Efremov},
title = {Stepwise Insertion of Cobra Cardiotoxin {CT2} into a Lipid Bilayer
Occurs as an Interplay of Protein and Membrane "Dynamic Molecular
Portraits"},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {385--399},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01137},
doi = {10.1021/ACS.JCIM.0C01137},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KonshinaDE21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KornPBASBBCCMT21,
author = {Daniel Robert Korn and
Vera Pervitsky and
Tesia M. Bobrowski and
Vinicius M. Alves and
Charles Schmitt and
Chris Bizon and
Nancy Baker and
Rada Chirkova and
Artem Cherkasov and
Eugene N. Muratov and
Alexander Tropsha},
title = {{COVID-19} Knowledge Extractor {(COKE):} {A} Curated Repository of
Drug-Target Associations Extracted from the {CORD-19} Corpus of Scientific
Publications on {COVID-19}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5734--5741},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01285},
doi = {10.1021/ACS.JCIM.1C01285},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KornPBASBBCCMT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KorolevNMP21,
author = {Vadim Korolev and
Yuriy M. Nevolin and
Thomas A. Manz and
Pavel V. Protsenko},
title = {Parametrization of Nonbonded Force Field Terms for Metal-Organic Frameworks
Using Machine Learning Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5774--5784},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01124},
doi = {10.1021/ACS.JCIM.1C01124},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KorolevNMP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KorshunovaGTI21,
author = {Maria Korshunova and
Boris Ginsburg and
Alexander Tropsha and
Olexandr Isayev},
title = {OpenChem: {A} Deep Learning Toolkit for Computational Chemistry and
Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {7--13},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00971},
doi = {10.1021/ACS.JCIM.0C00971},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KorshunovaGTI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KoukosRB21,
author = {Panagiotis I. Koukos and
Manon R{\'{e}}au and
Alexandre M. J. J. Bonvin},
title = {Shape-Restrained Modeling of Protein-Small-Molecule Complexes with
High Ambiguity Driven DOCKing},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4807--4818},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00796},
doi = {10.1021/ACS.JCIM.1C00796},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KoukosRB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KozlovskiiP21,
author = {Igor Kozlovskii and
Petr Popov},
title = {Protein-Peptide Binding Site Detection Using 3D Convolutional Neural
Networks},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3814--3823},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00475},
doi = {10.1021/ACS.JCIM.1C00475},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KozlovskiiP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KramlHQKL21,
author = {Johannes Kraml and
Florian Hofer and
Patrick K. Quoika and
Anna S. Kamenik and
Klaus R. Liedl},
title = {X-Entropy: {A} Parallelized Kernel Density Estimator with Automated
Bandwidth Selection to Calculate Entropy},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1533--1538},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01375},
doi = {10.1021/ACS.JCIM.0C01375},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KramlHQKL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrishnanBBR21,
author = {Sowmya Ramaswamy Krishnan and
Navneet Bung and
Gopalakrishnan Bulusu and
Arijit Roy},
title = {Accelerating De Novo Drug Design against Novel Proteins Using Deep
Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {621--630},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01060},
doi = {10.1021/ACS.JCIM.0C01060},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KrishnanBBR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Krstajic21,
author = {Damjan Krstajic},
title = {Critical Assessment of Conformal Prediction Methods Applied in Binary
Classification Settings},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4823--4826},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00549},
doi = {10.1021/ACS.JCIM.1C00549},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Krstajic21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KungDGTW21,
author = {Ryan W. Kung and
Trinity K. Deak and
Cassidy A. Griffith{-}Salik and
Nathania A. Takyi and
Stacey D. Wetmore},
title = {Impact of {DNA} Adduct Size, Number, and Relative Position on the
Toxicity of Aromatic Amines: {A} Molecular Dynamics Case Study of
ANdG- and APdG-Containing {DNA} Duplexes},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2313--2327},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00202},
doi = {10.1021/ACS.JCIM.1C00202},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KungDGTW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KuznetsovS21,
author = {Anatoliy Kuznetsov and
Nikolaos V. Sahinidis},
title = {ExtractionScore: {A} Quantitative Framework for Evaluating Synthetic
Routes on Predicted Liquid-Liquid Extraction Performance},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2274--2282},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01426},
doi = {10.1021/ACS.JCIM.0C01426},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KuznetsovS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LadefogedSF21,
author = {Lucy Kate Ladefoged and
Birgit Schi{\o}tt and
Natalya U. Fedosova},
title = {Beneficent and Maleficent Effects of Cations on Bufadienolide Binding
to Na+, K+-ATPase},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {976--986},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01396},
doi = {10.1021/ACS.JCIM.0C01396},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LadefogedSF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LaiLWYZL21,
author = {Junyong Lai and
Xiangbin Li and
Yanxing Wang and
Shiqiu Yin and
Jielong Zhou and
Zhenming Liu},
title = {AIScaffold: {A} Web-Based Tool for Scaffold Diversification Using
Deep Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {1--6},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00867},
doi = {10.1021/ACS.JCIM.0C00867},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LaiLWYZL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LaneE21,
author = {Thomas R. Lane and
Sean Ekins},
title = {Defending Antiviral Cationic Amphiphilic Drugs That May Cause Drug-Induced
Phospholipidosis},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4125--4130},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00903},
doi = {10.1021/ACS.JCIM.1C00903},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LaneE21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LavegliaGCHFCR21,
author = {Vincenzo Laveglia and
Andrea Giachetti and
Linda Cerofolini and
Kevin Haubrich and
Marco Fragai and
Alessio Ciulli and
Antonio Rosato},
title = {Automated Determination of Nuclear Magnetic Resonance Chemical Shift
Perturbations in Ligand Screening Experiments: The {PICASSO} Web Server},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5726--5733},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00871},
doi = {10.1021/ACS.JCIM.1C00871},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LavegliaGCHFCR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeeFGGJKMKCWDNN21,
author = {Kuo{-}Hao Lee and
Andrew D. Fant and
Jiqing Guo and
Andy Guan and
Joslyn Jung and
Mary Kudaibergenova and
Williams E. Miranda and
Therese Ku and
Jianjing Cao and
Soren Wacker and
Henry J. Duff and
Amy Hauck Newman and
Sergei Yu Noskov and
Lei Shi},
title = {Toward Reducing hERG Affinities for {DAT} Inhibitors with a Combined
Machine Learning and Molecular Modeling Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4266--4279},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00856},
doi = {10.1021/ACS.JCIM.1C00856},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LeeFGGJKMKCWDNN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeidnerYS21,
author = {Florian Leidner and
Nese Kurt Yilmaz and
Celia A. Schiffer},
title = {Deciphering Antifungal Drug Resistance in Pneumocystis jirovecii {DHFR}
with Molecular Dynamics and Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2537--2541},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00403},
doi = {10.1021/ACS.JCIM.1C00403},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LeidnerYS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LesselFHMCPSR21,
author = {Uta F. Lessel and
Marco Ferrara and
Niklas Heine and
Chiara Marelli and
Laura Carrettoni and
Roland Pfau and
Esther Schmidt and
Doris Riether},
title = {Identification of Highly Selective Orexin 1 Receptor Antagonists Driven
by Structure-Based Design},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5893--5905},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01055},
doi = {10.1021/ACS.JCIM.1C01055},
timestamp = {Thu, 02 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LesselFHMCPSR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Li0P21,
author = {Chao Li and
Jun Sun and
Vasile Palade},
title = {{MSLDOCK:} Multi-Swarm Optimization for Flexible Ligand Docking and
Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1500--1515},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01358},
doi = {10.1021/ACS.JCIM.0C01358},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Li0P21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiCTLT21,
author = {Junhao Li and
Yue Chen and
Yun Tang and
Weihua Li and
Yaoquan Tu},
title = {Homotropic Cooperativity of Midazolam Metabolism by Cytochrome {P450}
3A4: Insight from Computational Studies},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2418--2426},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00266},
doi = {10.1021/ACS.JCIM.1C00266},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiCTLT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiF21,
author = {Xinhao Li and
Denis Fourches},
title = {{SMILES} Pair Encoding: {A} Data-Driven Substructure Tokenization
Algorithm for Deep Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1560--1569},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01127},
doi = {10.1021/ACS.JCIM.0C01127},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiMQXFWG21,
author = {Jianyu Li and
Aur{\'{e}}lien F. A. Moumbock and
Ammar Qaseem and
Qianqing Xu and
Yue Feng and
Dan Wang and
Stefan G{\"{u}}nther},
title = {AroCageDB: {A} Web-Based Resource for Aromatic Cage Binding Sites
and Their Intrinsic Ligands},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5327--5330},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00927},
doi = {10.1021/ACS.JCIM.1C00927},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiMQXFWG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiPXDZL21,
author = {Jinlong Li and
Dongdong Peng and
Yun Xie and
Zong Dai and
Xiaoyong Zou and
Zhanchao Li},
title = {Novel Potential Small Molecule-MiRNA-Cancer Associations Prediction
Model Based on Fingerprint, Sequence, and Clinical Symptoms},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2208--2219},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01458},
doi = {10.1021/ACS.JCIM.0C01458},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiPXDZL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiWLZ21,
author = {Yuemei Li and
Rui Wang and
Yongmei Li and
Wei Zheng},
title = {First-Principles Calculation of Photoelectric Property in Upconversion
Materials through In3+ Doping},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {881--890},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01487},
doi = {10.1021/ACS.JCIM.0C01487},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiWLZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinRBWELJKCO21,
author = {Tzyy{-}Shyang Lin and
Nathan J. Rebello and
Haley K. Beech and
Zi Wang and
Bassil El{-}Zaatari and
David J. Lundberg and
Jeremiah A. Johnson and
Julia A. Kalow and
Stephen L. Craig and
Bradley D. Olsen},
title = {PolyDAT: {A} Generic Data Schema for Polymer Characterization},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1150--1163},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00028},
doi = {10.1021/ACS.JCIM.1C00028},
timestamp = {Fri, 14 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LinRBWELJKCO21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinZLPLWF0GCMWZ21,
author = {Zhixiong Lin and
Junjie Zou and
Shuai Liu and
Chunwang Peng and
Zhipeng Li and
Xiao Wan and
Dong Fang and
Jian Yin and
Gianpaolo Gobbo and
Yongpan Chen and
Jian Ma and
Shuhao Wen and
Peiyu Zhang and
Mingjun Yang},
title = {A Cloud Computing Platform for Scalable Relative and Absolute Binding
Free Energy Predictions: New Opportunities and Challenges for Drug
Discovery},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2720--2732},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01329},
doi = {10.1021/ACS.JCIM.0C01329},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LinZLPLWF0GCMWZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinZLPLWFYGCMWZ21,
author = {Zhixiong Lin and
Junjie Zou and
Shuai Liu and
Chunwang Peng and
Zhipeng Li and
Xiao Wan and
Dong Fang and
Jian Yin and
Gianpaolo Gobbo and
Yongpan Chen and
Jian Ma and
Shuhao Wen and
Peiyu Zhang and
Mingjun Yang},
title = {Correction to "A Cloud Computing Platform for Scalable Relative and
Absolute Binding Free Energy Prediction: New Opportunities and Challenges
for Drug Discovery"},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4819},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00934},
doi = {10.1021/ACS.JCIM.1C00934},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LinZLPLWFYGCMWZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuDJGJPGHYMBWG21,
author = {Mengjie Liu and
Alon Grinberg Dana and
Matthew S. Johnson and
Mark J. Goldman and
Agnes Jocher and
A. Mark Payne and
Colin A. Grambow and
Kehang Han and
Nathan W. Yee and
Emily J. Mazeau and
Katrin Blondal and
Richard H. West and
C. Franklin Goldsmith and
William H. Green Jr.},
title = {Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism
Generation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2686--2696},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01480},
doi = {10.1021/ACS.JCIM.0C01480},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuDJGJPGHYMBWG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuHSWL21,
author = {Shufeng Liu and
Tien Huynh and
Charles B. Stauft and
Tony T. Wang and
Binquan Luan},
title = {Structure-Function Analysis of Resistance to Bamlanivimab by SARS-CoV-2
Variants Kappa, Delta, and Lambda},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5133--5140},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01058},
doi = {10.1021/ACS.JCIM.1C01058},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuHSWL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuLJCJGM21,
author = {Ziteng Liu and
Liqiang Lin and
Qingqing Jia and
Zheng Cheng and
Yanyan Jiang and
Yanwen Guo and
Jing Ma},
title = {Transferable Multilevel Attention Neural Network for Accurate Prediction
of Quantum Chemistry Properties via Multitask Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1066--1082},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01224},
doi = {10.1021/ACS.JCIM.0C01224},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuLJCJGM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuLLQWJZL21,
author = {Ningfeng Liu and
Junyong Lai and
Chuanyu Lyu and
Bo Qiang and
Heyu Wang and
Hongwei Jin and
Liangren Zhang and
Zhenming Liu},
title = {Chemical Space, Scaffolds, and Halogenated Compounds of {CMNPD:} {A}
Comprehensive Chemoinformatic Analysis},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3323--3336},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00162},
doi = {10.1021/ACS.JCIM.1C00162},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuLLQWJZL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuZMZWJ21,
author = {Ruirui Liu and
Hong Lin Zhai and
Yajie Meng and
Min Zhu and
Tao Wen and
Nengzhi Jin},
title = {Adsorption Behaviors of Typical Proteins on BP, GR, and {C2N} Surfaces},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1300--1306},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01036},
doi = {10.1021/ACS.JCIM.0C01036},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuZMZWJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LlanosGRABTG21,
author = {Manuel A. Llanos and
Melisa E. Gantner and
Santiago Rodriguez and
Lucas N. Alberca and
Carolina L. Bellera and
Alan Talevi and
Luciana Gavernet},
title = {Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2
Era: the Main Protease (Mpro) Case Study},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3758--3770},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00404},
doi = {10.1021/ACS.JCIM.1C00404},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LlanosGRABTG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LomanaMNBLVKM21,
author = {Marina Garcia de Lomana and
Andrea Morger and
Ulf Norinder and
Roland Buesen and
Robert Landsiedel and
Andrea Volkamer and
Johannes Kirchmair and
Miriam Mathea},
title = {ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by
Use of Predicted Bioactivities},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3255--3272},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00451},
doi = {10.1021/ACS.JCIM.1C00451},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LomanaMNBLVKM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LomizeSTP21,
author = {Andrei L. Lomize and
Kevin Schnitzer and
Spencer C. Todd and
Irina D. Pogozheva},
title = {Thermodynamics-Based Molecular Modeling of {\(\alpha\)}-Helices in
Membranes and Micelles},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2884--2896},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00161},
doi = {10.1021/ACS.JCIM.1C00161},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LomizeSTP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Lopez-LopezBM21,
author = {Edgar L{\'{o}}pez{-}L{\'{o}}pez and
J{\"{u}}rgen Bajorath and
Jos{\'{e}} L. Medina{-}Franco},
title = {Informatics for Chemistry, Biology, and Biomedical Sciences},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {26--35},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01301},
doi = {10.1021/ACS.JCIM.0C01301},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Lopez-LopezBM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LoweW21,
author = {Charles N. Lowe and
Antony J. Williams},
title = {Enabling High-Throughput Searches for Multiple Chemical Data Using
the {U.S.-EPA} CompTox Chemicals Dashboard},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {565--570},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01273},
doi = {10.1021/ACS.JCIM.0C01273},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LoweW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LuXLZ21,
author = {Jianing Lu and
Song Xia and
Jieyu Lu and
Yingkai Zhang},
title = {Dataset Construction to Explore Chemical Space with 3D Geometry and
Deep Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1095--1104},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00007},
doi = {10.1021/ACS.JCIM.1C00007},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LuXLZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LuZYSQCSY21,
author = {Junhui Lu and
Huimin Zhang and
Jinhui Yu and
Dezun Shan and
Ji Qi and
Jiawen Chen and
Hongwei Song and
Minghui Yang},
title = {Predicting Rate Constants of Hydroxyl Radical Reactions with Alkanes
Using Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4259--4265},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00809},
doi = {10.1021/ACS.JCIM.1C00809},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LuZYSQCSY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Luo21,
author = {Yun Lyna Luo},
title = {Mechanism-Based and Computational-Driven Covalent Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5307--5311},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01278},
doi = {10.1021/ACS.JCIM.1C01278},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Luo21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LyuZZCMDZQGD21,
author = {Sifan Lyu and
Yunshuo Zhao and
Xiao Zeng and
Xiaotong Chen and
Qingqing Meng and
Zhe Ding and
Wenshan Zhao and
Yuanming Qi and
Yanfeng Gao and
Jiangfeng Du},
title = {Identification of Phelligridin-Based Compounds as Novel Human {CD73}
Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1275--1286},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00961},
doi = {10.1021/ACS.JCIM.0C00961},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LyuZZCMDZQGD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaHS21,
author = {Shuhua Ma and
Jack A. Henderson and
Jana Shen},
title = {Exploring the pH-Dependent Structure-Dynamics-Function Relationship
of Human Renin},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {400--407},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01201},
doi = {10.1021/ACS.JCIM.0C01201},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MaHS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaTMISIAO21,
author = {Biao Ma and
Kei Terayama and
Shigeyuki Matsumoto and
Yuta Isaka and
Yoko Sasakura and
Hiroaki Iwata and
Mitsugu Araki and
Yasushi Okuno},
title = {Structure-Based de Novo Molecular Generator Combined with Artificial
Intelligence and Docking Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3304--3313},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00679},
doi = {10.1021/ACS.JCIM.1C00679},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MaTMISIAO21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MacchiagodenaKP21,
author = {Marina Macchiagodena and
Maurice Karrenbrock and
Marco Pagliai and
Piero Procacci},
title = {Virtual Double-System Single-Box for Absolute Dissociation Free Energy
Calculations in {GROMACS}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5320--5326},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00909},
doi = {10.1021/ACS.JCIM.1C00909},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MacchiagodenaKP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MahdizadehTE21,
author = {Sayyed Jalil Mahdizadeh and
Melissa Thomas and
Leif A. Eriksson},
title = {Reconstruction of the Fas-Based Death-Inducing Signaling Complex {(DISC)}
Using a Protein-Protein Docking Meta-Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3543--3558},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00301},
doi = {10.1021/ACS.JCIM.1C00301},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MahdizadehTE21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaityCC21,
author = {Atanu Maity and
Asha Rani Choudhury and
Rajarshi Chakrabarti},
title = {Effect of Stapling on the Thermodynamics of mdm2-p53 Binding},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1989--2000},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00219},
doi = {10.1021/ACS.JCIM.1C00219},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MaityCC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MamededCZA21,
author = {Rafael Mamede and
Bruno Sim{\~{o}}es de{-}Almeida and
Mengyao Chen and
Qing{-}You Zhang and
Jo{\~{a}}o Aires{-}de{-}Sousa},
title = {Machine Learning Classification of One-Chiral-Center Organic Molecules
According to Optical Rotation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {67--75},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00876},
doi = {10.1021/ACS.JCIM.0C00876},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MamededCZA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ManandharBCAAKE21,
author = {Anjela Manandhar and
Benjamin E. Blass and
Dennis J. Colussi and
Imane Almi and
Magid Abou{-}Gharbia and
Michael L. Klein and
Khaled M. Elokely},
title = {Targeting SARS-CoV-2 M3CLpro by {HCV} NS3/4a Inhibitors: In Silico
Modeling and In Vitro Screening},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {1020--1032},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01457},
doi = {10.1021/ACS.JCIM.0C01457},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ManandharBCAAKE21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ManandharSHTOCG21,
author = {Anjela Manandhar and
Vunnam Srinivasulu and
Mohamad Hamad and
Hamadeh Tarazi and
Hany Omar and
Dennis J. Colussi and
John Gordon and
Wayne Childers and
Michael L. Klein and
Taleb H. Al{-}Tel and
Magid Abou{-}Gharbia and
Khaled M. Elokely},
title = {Discovery of Novel Small-Molecule Inhibitors of SARS-CoV-2 Main Protease
as Potential Leads for {COVID-19} Treatment},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4745--4757},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00684},
doi = {10.1021/ACS.JCIM.1C00684},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ManandharSHTOCG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MarciaMV21,
author = {Marco Marcia and
Jacopo Manigrasso and
Marco de Vivo},
title = {Finding the Ion in the RNA-Stack: Can Computational Models Accurately
Predict Key Functional Elements in Large Macromolecular Complexes?},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2511--2515},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00572},
doi = {10.1021/ACS.JCIM.1C00572},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MarciaMV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MarciszZS21,
author = {Mateusz Marcisz and
Martin Zacharias and
Sergey A. Samsonov},
title = {Modeling Protein-Glycosaminoglycan Complexes: Does the Size Matter?},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4475--4485},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00664},
doi = {10.1021/ACS.JCIM.1C00664},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MarciszZS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MarimuthuGK21,
author = {Parthiban Marimuthu and
Suresh Gorle and
Konda Reddy Karnati},
title = {Mechanistic Insights into SARS-CoV-2 Main Protease Inhibition Reveals
Hotspot Residues},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {6053--6065},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00928},
doi = {10.1021/ACS.JCIM.1C00928},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MarimuthuGK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MarinovaDLWMS21,
author = {Veselina Marinova and
Laurence Dodd and
Song{-}Jun Lee and
Geoffrey P. F. Wood and
Ivan Marziano and
Matteo Salvalaglio},
title = {Identifying Conformational Isomers of Organic Molecules in Solution
via Unsupervised Clustering},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2263--2273},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01387},
doi = {10.1021/ACS.JCIM.0C01387},
timestamp = {Thu, 05 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MarinovaDLWMS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Marmolejo-Tejada21,
author = {Juan M. Marmolejo{-}Tejada and
Jhonattan De La Roche{-}Yepes and
Carlos A. P{\'{e}}rez{-}L{\'{o}}pez and
Jaime A. P{\'{e}}rez Taborda and
Alba {\'{A}}vila and
Andr{\'{e}}s Jaramillo{-}Botero},
title = {Understanding the Origin of Enhanced Piezoelectric Response in {PVDF}
Matrices with Embedded ZnO Nanoparticles, from Polarizable Molecular
Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4537--4543},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00822},
doi = {10.1021/ACS.JCIM.1C00822},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Marmolejo-Tejada21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartiBSL0S21,
author = {Carles Mart{\'{\i}} and
Sarah Blanck and
Ruben Staub and
Sophie Loehl{\'{e}} and
Carine Michel and
Stephan N. Steinmann},
title = {DockOnSurf: {A} Python Code for the High-Throughput Screening of Flexible
Molecules Adsorbed on Surfaces},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3386--3396},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00256},
doi = {10.1021/ACS.JCIM.1C00256},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MartiBSL0S21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinZ21,
author = {Eric J. Martin and
Xiang{-}Wei Zhu},
title = {Collaborative Profile-QSAR: {A} Natural Platform for Building Collaborative
Models among Competing Companies},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1603--1616},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01342},
doi = {10.1021/ACS.JCIM.0C01342},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MartinZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaserCRDYR21,
author = {Michael R. Maser and
Alexander Y. Cui and
Serim Ryou and
Travis J. DeLano and
Yisong Yue and
Sarah E. Reisman},
title = {Multilabel Classification Models for the Prediction of Cross-Coupling
Reaction Conditions},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {156--166},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01234},
doi = {10.1021/ACS.JCIM.0C01234},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MaserCRDYR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaterC21,
author = {Adam C. Mater and
Michelle L. Coote},
title = {Explainable Molecular Sets: Using Information Theory to Generate Meaningful
Descriptions of Groups of Molecules},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4877--4889},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00519},
doi = {10.1021/ACS.JCIM.1C00519},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MaterC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MatsumotoYT21,
author = {Masakazu Matsumoto and
Takuma Yagasaki and
Hideki Tanaka},
title = {Novel Algorithm to Generate Hydrogen-Disordered Ice Structures},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2542--2546},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00440},
doi = {10.1021/ACS.JCIM.1C00440},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MatsumotoYT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MavracicCIEC21,
author = {Juraj Mavracic and
Callum J. Court and
Taketomo Isazawa and
R. Stephen Elliott and
Jacqueline M. Cole},
title = {ChemDataExtractor 2.0: Autopopulated Ontologies for Materials Science},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4280--4289},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00446},
doi = {10.1021/ACS.JCIM.1C00446},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MavracicCIEC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/McGillFGG21,
author = {Charles McGill and
Michael Forsuelo and
Yanfei Guan and
William H. Green Jr.},
title = {Predicting Infrared Spectra with Message Passing Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2594--2609},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00055},
doi = {10.1021/ACS.JCIM.1C00055},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/McGillFGG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/McLoughlinJSMTB21,
author = {Kevin McLoughlin and
Claire G. Jeong and
Thomas D. Sweitzer and
Amanda J. Minnich and
Margaret Tse and
Brian J. Bennion and
Jonathan E. Allen and
Stacie Calad{-}Thomson and
Tom Rush and
Jim Brase},
title = {Machine Learning Models to Predict Inhibition of the Bile Salt Export
Pump},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {587--602},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00950},
doi = {10.1021/ACS.JCIM.0C00950},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/McLoughlinJSMTB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/McShaneANS21,
author = {Staffan Arvidsson McShane and
Ernst Ahlberg and
Tobias Noeske and
Ola Spjuth},
title = {Machine Learning Strategies When Transitioning between Biological
Assays},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3722--3733},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00293},
doi = {10.1021/ACS.JCIM.1C00293},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/McShaneANS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MedarametlaKLP21,
author = {Prasanthi Medarametla and
Thales Kronenberger and
Tuomo Laitinen and
Antti Poso},
title = {Structural Characterization of LsrK as a Quorum Sensing Target and
a Comparison between X-ray and Homology Models},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1346--1353},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01233},
doi = {10.1021/ACS.JCIM.0C01233},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MedarametlaKLP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MehmoodKWLW21,
author = {Aamir Mehmood and
Aman Chandra Kaushik and
Qiankun Wang and
Cheng{-}Dong Li and
Dong{-}Qing Wei},
title = {Bringing Structural Implications and Deep Learning-Based Drug Identification
for {KRAS} Mutants},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {571--586},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00488},
doi = {10.1021/ACS.JCIM.0C00488},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MehmoodKWLW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MejiaMC21,
author = {Andr{\'{e}}s Mej{\'{\i}}a and
Erich A. M{\"{u}}ller and
Gustavo Chaparro},
title = {SGTPy: {A} Python Code for Calculating the Interfacial Properties
of Fluids Based on the Square Gradient Theory Using the {SAFT-VR}
Mie Equation of State},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1244--1250},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01324},
doi = {10.1021/ACS.JCIM.0C01324},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MejiaMC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MendenhallBKM21,
author = {Jeffrey L. Mendenhall and
Benjamin P. Brown and
Sandeepkumar Kothiwale and
Jens Meiler},
title = {{BCL:} : Conf: Improved Open-Source Knowledge-Based Conformation Sampling
Using the Crystallography Open Database},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {189--201},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01140},
doi = {10.1021/ACS.JCIM.0C01140},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MendenhallBKM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MenkeK21,
author = {Janosch Menke and
Oliver Koch},
title = {Using Domain-Specific Fingerprints Generated Through Neural Networks
to Enhance Ligand-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {664--675},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01208},
doi = {10.1021/ACS.JCIM.0C01208},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MenkeK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MetcalfJSCS21,
author = {Derek P. Metcalf and
Andy Jiang and
Steven A. Spronk and
Daniel L. Cheney and
C. David Sherrill},
title = {Electron-Passing Neural Networks for Atomic Charge Prediction in Systems
with Arbitrary Molecular Charge},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {115--122},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01071},
doi = {10.1021/ACS.JCIM.0C01071},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MetcalfJSCS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MihovicTMMKSARM21,
author = {Nezrina Mihovic and
Nevena Tomasevic and
Sanja Matic and
Marina M. Mitrovic and
Danijela A. Kostic and
Manuela Sabatino and
Lorenzo Antonini and
Rino Ragno and
Milan Mladenovic},
title = {Human Estrogen Receptor {\(\alpha\)} Antagonists. Part 1: 3-D QSAR-Driven
Rational Design of Innovative Coumarin-Related Antiestrogens as Breast
Cancer Suppressants through Structure-Based and Ligand-Based Studies},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5028--5053},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00530},
doi = {10.1021/ACS.JCIM.1C00530},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MihovicTMMKSARM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MishraKR21,
author = {Avinash Mishra and
Wajihul Hasan Khan and
Anurag S. Rathore},
title = {Synergistic Effects of Natural Compounds Toward Inhibition of SARS-CoV-2
3CL Protease},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5708--5718},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00994},
doi = {10.1021/ACS.JCIM.1C00994},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MishraKR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MittalSKTAA21,
author = {Lovika Mittal and
Mitul Srivastava and
Anita Kumari and
Rajiv K. Tonk and
Amit Awasthi and
Shailendra Asthana},
title = {Interplay among Structural Stability, Plasticity, and Energetics Determined
by Conformational Attuning of Flexible Loops in {PD-1}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {358--384},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01080},
doi = {10.1021/ACS.JCIM.0C01080},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MittalSKTAA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoermanFW21,
author = {Evgeny Moerman and
David Furman and
David J. Wales},
title = {Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur
Clusters with Applications to Stability and Reactivity in Water},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1204--1214},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01292},
doi = {10.1021/ACS.JCIM.0C01292},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MoermanFW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MokB21,
author = {Dong Hyeon Mok and
Seoin Back},
title = {Atomic Structure-Free Representation of Active Motifs for Expedited
Catalyst Discovery},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4514--4520},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00726},
doi = {10.1021/ACS.JCIM.1C00726},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MokB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MonacoSZ21,
author = {Guglielmo Monaco and
Francesco Ferdinando Summa and
Riccardo Zanasi},
title = {Program Package for the Calculation of Origin-Independent Electron
Current Density and Derived Magnetic Properties in Molecular Systems},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {270--283},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01136},
doi = {10.1021/ACS.JCIM.0C01136},
timestamp = {Wed, 31 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MonacoSZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoradoMVWES21,
author = {Jo{\~{a}}o Morado and
Paul N. Mortenson and
Marcel L. Verdonk and
Richard A. Ward and
Jonathan W. Essex and
Chris{-}Kriton Skylaris},
title = {ParaMol: {A} Package for Automatic Parameterization of Molecular Mechanics
Force Fields},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {2026--2047},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01444},
doi = {10.1021/ACS.JCIM.0C01444},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MoradoMVWES21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoraisAS21,
author = {Felipe Orlando Morais and
Karla F. Andriani and
Juarez L. F. Da Silva},
title = {Investigation of the Stability Mechanisms of Eight-Atom Binary Metal
Clusters Using {DFT} Calculations and k-means Clustering Algorithm},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3411--3420},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00253},
doi = {10.1021/ACS.JCIM.1C00253},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MoraisAS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoriTMKS21,
author = {Takaharu Mori and
Genki Terashi and
Daisuke Matsuoka and
Daisuke Kihara and
Yuji Sugita},
title = {Efficient Flexible Fitting Refinement with Automatic Error Fixing
for De Novo Structure Modeling from Cryo-EM Density Maps},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3516--3528},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00230},
doi = {10.1021/ACS.JCIM.1C00230},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MoriTMKS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoritsuguTKHYFF21,
author = {Kei Moritsugu and
Koh Takeuchi and
Narutoshi Kamiya and
Junichi Higo and
Isao Yasumatsu and
Yoshifumi Fukunishi and
Ikuo Fukuda},
title = {Flexibility and Cell Permeability of Cyclic Ras-Inhibitor Peptides
Revealed by the Coupled Nos{\'{e}}-Hoover Equation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1921--1930},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01427},
doi = {10.1021/ACS.JCIM.0C01427},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MoritsuguTKHYFF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoumbockLTHLJG21,
author = {Aur{\'{e}}lien F. A. Moumbock and
Jianyu Li and
Hoai T. T. Tran and
Rahel Hinkelmann and
Evelyn Lamy and
Henning J. Jessen and
Stefan G{\"{u}}nther},
title = {ePharmaLib: {A} Versatile Library of e-Pharmacophores to Address Small-Molecule
(Poly-)Pharmacology},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3659--3666},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00135},
doi = {10.1021/ACS.JCIM.1C00135},
timestamp = {Mon, 20 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MoumbockLTHLJG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MovillaMRM21,
author = {Santiago Movilla and
Sergio Mart{\'{\i}} and
Maite Roca and
Vicent Moliner},
title = {Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4582--4593},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00666},
doi = {10.1021/ACS.JCIM.1C00666},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MovillaMRM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MrazikovaSMAK21,
author = {Klaudia Mr{\'{a}}zikov{\'{a}} and
Jir{\'{\i}} Sponer and
Vojtech Ml{\'{y}}nsk{\'{y}} and
Pascal Auffinger and
Holger Kruse},
title = {Short-Range Imbalances in the {AMBER} Lennard-Jones Potential for
(Deoxy)Ribose{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}Nucleobase Lone-Pair{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}{\(\pi\)}
Contacts in Nucleic Acids},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5644--5657},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01047},
doi = {10.1021/ACS.JCIM.1C01047},
timestamp = {Sat, 08 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MrazikovaSMAK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MslatiGPC21,
author = {Hazem Mslati and
Francesco Gentile and
Carl Perez and
Artem Cherkasov},
title = {Comprehensive Consensus Analysis of SARS-CoV-2 Drug Repurposing Campaigns},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3771--3788},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00384},
doi = {10.1021/ACS.JCIM.1C00384},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MslatiGPC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MuL0LC21,
author = {Junxi Mu and
Hao Liu and
Jian Zhang and
Ray Luo and
Hai{-}Feng Chen},
title = {Recent Force Field Strategies for Intrinsically Disordered Proteins},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1037--1047},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01175},
doi = {10.1021/ACS.JCIM.0C01175},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MuL0LC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MuPC21,
author = {Junxi Mu and
Zhengsong Pan and
Hai{-}Feng Chen},
title = {Balanced Solvent Model for Intrinsically Disordered and Ordered Proteins},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5141--5151},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00407},
doi = {10.1021/ACS.JCIM.1C00407},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MuPC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MuceliniQPS21,
author = {Johnatan Mucelini and
Marcos G. Quiles and
Ronaldo C. Prati and
Juarez L. F. Da Silva},
title = {Correlation-Based Framework for Extraction of Insights from Quantum
Chemistry Databases: Applications for Nanoclusters},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1125--1135},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01267},
doi = {10.1021/ACS.JCIM.0C01267},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MuceliniQPS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MughramCBSSK21,
author = {Mohammed H. Al Mughram and
Claudio Catalano and
John P. Bowry and
Martin K. Safo and
J. Neel Scarsdale and
Glen E. Kellogg},
title = {3D Interaction Homology: Hydropathic Analyses of the "{\(\pi\)}-Cation"
and "{\(\pi\)}-{\(\pi\)}" Interaction Motifs in Phenylalanine, Tyrosine,
and Tryptophan Residues},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2937--2956},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00235},
doi = {10.1021/ACS.JCIM.1C00235},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MughramCBSSK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MukadumNAACDCGL21,
author = {Fatemah Mukadum and
Quan Nguyen and
Daniel M. Adrion and
Gabriel Appleby and
Rui Chen and
Haley Dang and
Remco Chang and
Roman Garnett and
Steven A. Lopez},
title = {Efficient Discovery of Visible Light-Activated Azoarene Photoswitches
with Long Half-Lives Using Active Search},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5524--5534},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00954},
doi = {10.1021/ACS.JCIM.1C00954},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MukadumNAACDCGL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MukherjeeSR21,
author = {Arpan Mukherjee and
An Su and
Krishna Rajan},
title = {Deep Learning Model for Identifying Critical Structural Motifs in
Potential Endocrine Disruptors},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2187--2197},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01409},
doi = {10.1021/ACS.JCIM.0C01409},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MukherjeeSR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MullerLHR21,
author = {Chant{\'{e}} Muller and
Diane L. Lynch and
Dow P. Hurst and
Patricia H. Reggio},
title = {{TRPV1} Activation by Anandamide via a Unique Lipid Pathway},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5742--5746},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00893},
doi = {10.1021/ACS.JCIM.1C00893},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MullerLHR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MulnaesKG21,
author = {Daniel Mulnaes and
Filip Koenig and
Holger Gohlke},
title = {TopSuite Web Server: {A} Meta-Suite for Deep-Learning-Based Protein
Structure and Quality Prediction},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {548--553},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01202},
doi = {10.1021/ACS.JCIM.0C01202},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MulnaesKG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MunshiCCB21,
author = {Joydeep Munshi and
Wei Chen and
TeYu Chien and
Ganesh Balasubramanian},
title = {Transfer Learned Designer Polymers For Organic Solar Cells},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {134--142},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01157},
doi = {10.1021/ACS.JCIM.0C01157},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MunshiCCB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NabilHAZ21,
author = {Eman Nabil and
Ahmed A. Hasanein and
Rua B. Alnoman and
Mohamed Zakaria},
title = {Optimizing the Cosensitization Effect of {SQ02} Dye on {BP-2} Dye-Sensitized
Solar Cells: {A} Computational Quantum Chemical Study},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5098--5116},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00739},
doi = {10.1021/ACS.JCIM.1C00739},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NabilHAZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NagarajanQMAKB21,
author = {Shanthi Nagarajan and
Zu Yuan Qian and
Parthiban Marimuthu and
Nabil J. Alkayed and
Sanjiv Kaul and
Anthony P. Barnes},
title = {Mapping the Molecular Architecture Required for Lipid-Binding Pockets
Using a Subset of Established and Orphan G-Protein Coupled Receptors},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3442--3452},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00335},
doi = {10.1021/ACS.JCIM.1C00335},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NagarajanQMAKB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NakanoMJF21,
author = {Hiroshi Nakano and
Tomoyuki Miyao and
Swarit Jasial and
Kimito Funatsu},
title = {Sparse Topological Pharmacophore Graphs for Interpretable Scaffold
Hopping},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3348--3360},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00409},
doi = {10.1021/ACS.JCIM.1C00409},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NakanoMJF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NautonHT21,
author = {Lionel Nauton and
Laurence Hecquet and
Vincent Th{\'{e}}ry},
title = {{QM/MM} Study of Human Transketolase: Thiamine Diphosphate Activation
Mechanism and Complete Catalytic Cycle},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3502--3515},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00190},
doi = {10.1021/ACS.JCIM.1C00190},
timestamp = {Mon, 20 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NautonHT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NazarovaYLMKNNV21,
author = {Antonina L. Nazarova and
Liqiu Yang and
Kuang Liu and
Ankit Mishra and
Rajiv K. Kalia and
Ken{-}ichi Nomura and
Aiichiro Nakano and
Priya Vashishta and
Pankaj Rajak},
title = {Dielectric Polymer Property Prediction Using Recurrent Neural Networks
with Optimizations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2175--2186},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01366},
doi = {10.1021/ACS.JCIM.0C01366},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NazarovaYLMKNNV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NegiMPS21,
author = {Indu Negi and
Amanpreet Singh Mahmi and
Preethi Seelam Prabhakar and
Purshotam Sharma},
title = {Molecular Dynamics Simulations of the Aptamer Domain of Guanidinium
Ion Binding Riboswitch ykkC-III: Structural Insights into the Discrimination
of Cognate and Alternate Ligands},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5243--5255},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01022},
doi = {10.1021/ACS.JCIM.1C01022},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NegiMPS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NelsonBRHKMMC21,
author = {Lauren Nelson and
Sofia Bariami and
Chris Ringrose and
Joshua T. Horton and
Vadiraj Kurdekar and
Antonia S. J. S. Mey and
Julien Michel and
Daniel J. Cole},
title = {Implementation of the {QUBE} Force Field in {SOMD} for High-Throughput
Alchemical Free-Energy Calculations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2124--2130},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00328},
doi = {10.1021/ACS.JCIM.1C00328},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NelsonBRHKMMC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NemchinovaMWMG21,
author = {Mariia Nemchinova and
Josef Melcr and
Tsjerk A. Wassenaar and
Siewert J. Marrink and
Albert Guskov},
title = {Asymmetric CorA Gating Mechanism as Observed by Molecular Dynamics
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2407--2417},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00261},
doi = {10.1021/ACS.JCIM.1C00261},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NemchinovaMWMG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NgoTPN21,
author = {Son Tung Ngo and
Nguyen Minh Tam and
Minh Quan Pham and
Trung Hai Nguyen},
title = {Benchmark of Popular Free Energy Approaches Revealing the Inhibitors
Binding to SARS-CoV-2 Mpro},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2302--2312},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00159},
doi = {10.1021/ACS.JCIM.1C00159},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NgoTPN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NguyenLKKHH21,
author = {Phan Nguyen and
Donald Loveland and
Joanne Taery Kim and
Piyush Karande and
Anna M. Hiszpanski and
Thomas Yong{-}Jin Han},
title = {Predicting Energetics Materials' Crystalline Density from Chemical
Structure by Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2147--2158},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01318},
doi = {10.1021/ACS.JCIM.0C01318},
timestamp = {Thu, 31 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NguyenLKKHH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NorjmaaVMU21,
author = {Gantulga Norjmaa and
Pietro Vidossich and
Jean{-}Didier Mar{\'{e}}chal and
Gregori Ujaque},
title = {Modeling Kinetics and Thermodynamics of Guest Encapsulation into the
{[M4L6]12-} Supramolecular Organometallic Cage},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4370--4381},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00348},
doi = {10.1021/ACS.JCIM.1C00348},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NorjmaaVMU21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NorooziS21,
author = {Javad Noroozi and
William R. Smith},
title = {Force-Field-Based Computational Study of the Thermodynamics of a Large
Set of Aqueous Alkanolamine Solvents for Post-Combustion {CO2} Capture},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4497--4513},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00718},
doi = {10.1021/ACS.JCIM.1C00718},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NorooziS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Nunes-AlvesOW21,
author = {Ariane Nunes{-}Alves and
Fabian Ormersbach and
Rebecca C. Wade},
title = {Prediction of the Drug-Target Binding Kinetics for Flexible Proteins
by Comparative Binding Energy Analysis},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3708--3721},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00639},
doi = {10.1021/ACS.JCIM.1C00639},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Nunes-AlvesOW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NunezMYRM21,
author = {Jamie R. Nu{\~{n}}ez and
Monee Y. McGrady and
Yasemin Yesiltepe and
Ryan S. Renslow and
Thomas O. Metz},
title = {Correction to "Chespa: Streamlining Expansive Chemical Space Evaluation
of Molecular Sets"},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2509--2510},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00392},
doi = {10.1021/ACS.JCIM.1C00392},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NunezMYRM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NutschelCDMFJG21,
author = {Christina Nutschel and
Cristina Coscol{\'{\i}}n and
Benoit David and
Daniel Mulnaes and
Manuel Ferrer and
Karl{-}Erich Jaeger and
Holger Gohlke},
title = {Promiscuous Esterases Counterintuitively Are Less Flexible than Specific
Ones},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2383--2395},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00152},
doi = {10.1021/ACS.JCIM.1C00152},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NutschelCDMFJG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OhlknechtKKSESO21,
author = {Christoph {\"{O}}hlknecht and
Sonja Katz and
Christina Kr{\"{o}}{\ss} and
Bernhard Sprenger and
Petra Engele and
Rainer Schneider and
Chris Oostenbrink},
title = {Efficient In Silico Saturation Mutagenesis of a Member of the Caspase
Protease Family},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1193--1203},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01216},
doi = {10.1021/ACS.JCIM.0C01216},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OhlknechtKKSESO21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OjaghlouAMTMP21,
author = {Neda Ojaghlou and
Justin Airas and
Lauren M. McRae and
Cooper A. Taylor and
Bill R. Miller and
Carol A. Parish},
title = {Understanding the Structure and Apo Dynamics of the Functionally Active
{JIP1} Fragment},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {324--334},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01008},
doi = {10.1021/ACS.JCIM.0C01008},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OjaghlouAMTMP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OliveiraYBC21,
author = {Maria Cecilia Oliveira and
Maksudbek Yusupov and
Annemie Bogaerts and
Rodrigo M. Cordeiro},
title = {Lipid Oxidation: Role of Membrane Phase-Separated Domains},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2857--2868},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00104},
doi = {10.1021/ACS.JCIM.1C00104},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OliveiraYBC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OngaroOMRG21,
author = {Alberto Ongaro and
Erika Oselladore and
Maurizio Memo and
Giovanni Ribaudo and
Alessandra Gianoncelli},
title = {Insight into the LFA-1/SARS-CoV-2 Orf7a Complex by Protein-Protein
Docking, Molecular Dynamics, and {MM-GBSA} Calculations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2780--2787},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00198},
doi = {10.1021/ACS.JCIM.1C00198},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OngaroOMRG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OnoNTOOLL21,
author = {Satoshi Ono and
Matthew R. Naylor and
Chad E. Townsend and
Chieko Okumura and
Okimasa Okada and
Hsiau{-}Wei Lee and
R. Scott Lokey},
title = {Cyclosporin {A:} Conformational Complexity and Chameleonicity},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5601--5613},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00771},
doi = {10.1021/ACS.JCIM.1C00771},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OnoNTOOLL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OortFRWL21,
author = {Colin Michael Van Oort and
Jonathon B. Ferrell and
Jacob M. Remington and
Safwan Wshah and
Jianing Li},
title = {{AMPGAN} v2: Machine Learning-Guided Design of Antimicrobial Peptides},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2198--2207},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01441},
doi = {10.1021/ACS.JCIM.0C01441},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OortFRWL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OrlovaGKKI21,
author = {Yuliia Orlova and
Alessa A. Gambardella and
Ivan Kryven and
Katrien Keune and
Piet D. Iedema},
title = {Generative Algorithm for Molecular Graphs Uncovers Products of Oil
Oxidation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1457--1469},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01163},
doi = {10.1021/ACS.JCIM.0C01163},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OrlovaGKKI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OzvoldikSRK21,
author = {Kornel Ozvoldik and
Thomas Stockner and
Burkhard Rammner and
Elmar Krieger},
title = {Assembly of Biomolecular Gigastructures and Visualization with the
Vulkan Graphics {API}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5293--5303},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00743},
doi = {10.1021/ACS.JCIM.1C00743},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OzvoldikSRK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PaladinoDNIC21,
author = {Antonella Paladino and
Fulvio D'Angelo and
Teresa Maria Rosaria Noviello and
Antonio Iavarone and
Michele Ceccarelli},
title = {Structural Model for Recruitment of {RIT1} to the {LZTR1} {E3} Ligase:
Evidences from an Integrated Computational Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1875--1888},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00296},
doi = {10.1021/ACS.JCIM.1C00296},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PaladinoDNIC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PanWLZJ21,
author = {Xiaolin Pan and
Hao Wang and
Cuiyu Li and
John Z. H. Zhang and
Changge Ji},
title = {MolGpka: {A} Web Server for Small Molecule pKa Prediction Using a
Graph-Convolutional Neural Network},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3159--3165},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00075},
doi = {10.1021/ACS.JCIM.1C00075},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PanWLZJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PantaleoneRUS21,
author = {Stefano Pantaleone and
Albert Rimola and
Piero Ugliengo and
Mariona Sodupe},
title = {First-Principles Modeling of Protein/Surface Interactions. Polyglycine
Secondary Structure Adsorption on the TiO2 {(101)} Anatase Surface
Adopting a Full Periodic Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5484--5498},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00689},
doi = {10.1021/ACS.JCIM.1C00689},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PantaleoneRUS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ParkCKLI21,
author = {Soohyung Park and
Yeol Kyo Choi and
Seonghoon Kim and
Jumin Lee and
Wonpil Im},
title = {{CHARMM-GUI} Membrane Builder for Lipid Nanoparticles with Ionizable
Cationic Lipids and PEGylated Lipids},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5192--5202},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00770},
doi = {10.1021/ACS.JCIM.1C00770},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ParkCKLI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PathakMP21,
author = {Yashaswi Pathak and
Sarvesh Mehta and
U. Deva Priyakumar},
title = {Learning Atomic Interactions through Solvation Free Energy Prediction
Using Graph Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {689--698},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01413},
doi = {10.1021/ACS.JCIM.0C01413},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PathakMP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Pathirannahalage21,
author = {Sachini P. Kadaoluwa Pathirannahalage and
Nastaran Meftahi and
Aaron Elbourne and
Alessia C. G. Weiss and
Chris F. McConville and
Agilio Padua and
David A. Winkler and
Margarida Costa Gomes and
Tamar L. Greaves and
Tu C. Le and
Quinn A. Besford and
Andrew J. Christofferson},
title = {Systematic Comparison of the Structural and Dynamic Properties of
Commonly Used Water Models for Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4521--4536},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00794},
doi = {10.1021/ACS.JCIM.1C00794},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Pathirannahalage21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PeerlessKHSY21,
author = {James S. Peerless and
Albert L. Kwansa and
Branden S. Hawkins and
Ralph C. Smith and
Yaroslava G. Yingling},
title = {Uncertainty Quantification and Sensitivity Analysis of Partial Charges
on Macroscopic Solvent Properties in Molecular Dynamics Simulations
with a Machine Learning Model},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1745--1761},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01204},
doi = {10.1021/ACS.JCIM.0C01204},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PeerlessKHSY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PeiSZB21,
author = {Fen Pei and
Qingya Shi and
Haotian Zhang and
Ivet Bahar},
title = {Predicting Protein-Protein Interactions Using Symmetric Logistic Matrix
Factorization},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1670--1682},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00173},
doi = {10.1021/ACS.JCIM.1C00173},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PeiSZB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PengZ0Z21,
author = {Jiarong Peng and
Yongguang Zhang and
Yang Jiang and
Haiyang Zhang},
title = {Developing and Assessing Nonbonded Dummy Models of Magnesium Ion with
Different Hydration Free Energy References},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2981--2997},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00281},
doi = {10.1021/ACS.JCIM.1C00281},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PengZ0Z21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PereiraSS21,
author = {Caroline S. Pereira and
Rodrigo L. Silveira and
Munir S. Skaf},
title = {{QM/MM} Simulations of Enzymatic Hydrolysis of Cellulose: Probing
the Viability of an Endocyclic Mechanism for an Inverting Cellulase},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1902--1912},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01380},
doi = {10.1021/ACS.JCIM.0C01380},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PereiraSS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PesekJJKMG21,
author = {Matevz Pesek and
Andraz Juvan and
Jure Jakos and
Janez Kosmrlj and
Matija Marolt and
Martin Gazvoda},
title = {Database Independent Automated Structure Elucidation of Organic Molecules
Based on IR, 1H NMR, 13C NMR, and {MS} Data},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {756--763},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01332},
doi = {10.1021/ACS.JCIM.0C01332},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PesekJJKMG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PetrisBF21,
author = {Panagiotis C. Petris and
Paul Becherer and
Johannes G. E. M. Fraaije},
title = {Alkane/Water Partition Coefficient Calculation Based on the Modified
{AM1} Method and Internal Hydrogen Bonding Sampling Using {COSMO-RS}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3453--3462},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01478},
doi = {10.1021/ACS.JCIM.0C01478},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PetrisBF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Petrov21,
author = {Drazen Petrov},
title = {Perturbation Free-Energy Toolkit: An Automated Alchemical Topology
Builder},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4382--4390},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00428},
doi = {10.1021/ACS.JCIM.1C00428},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Petrov21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Pinacho-Castellanos21,
author = {Sergio Alejandro Pinacho{-}Castellanos and
C{\'{e}}sar R. Garc{\'{\i}}a{-}Jacas and
Michael K. Gilson and
Carlos A. Brizuela},
title = {Alignment-Free Antimicrobial Peptide Predictors: Improving Performance
by a Thorough Analysis of the Largest Available Data Set},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {3141--3157},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00251},
doi = {10.1021/ACS.JCIM.1C00251},
timestamp = {Fri, 15 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Pinacho-Castellanos21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Pinacho-Castellanos21a,
author = {Sergio Alejandro Pinacho{-}Castellanos and
C{\'{e}}sar R. Garc{\'{\i}}a{-}Jacas and
Michael K. Gilson and
Carlos A. Brizuela},
title = {Correction to Alignment-Free Antimicrobial Peptide Predictors: Improving
Performance by a Thorough Analysis of the Largest Available Data Set},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3736},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00656},
doi = {10.1021/ACS.JCIM.1C00656},
timestamp = {Fri, 15 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Pinacho-Castellanos21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PolatSHWRMHCCDM21,
author = {H. Mert Polat and
Hirad S. Salehi and
Remco Hens and
Dominika O. Wasik and
Ahmadreza Rahbari and
Fr{\'{e}}d{\'{e}}rick de Meyer and
C{\'{e}}line Houriez and
Christophe Coquelet and
Sof{\'{\i}}a Calero and
David Dubbeldam and
Othonas A. Moultos and
Thijs J. H. Vlugt},
title = {New Features of the Open Source Monte Carlo Software Brick-CFCMC:
Thermodynamic Integration and Hybrid Trial Moves},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3752--3757},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00652},
doi = {10.1021/ACS.JCIM.1C00652},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PolatSHWRMHCCDM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PonceMLV21,
author = {Luis F. Ponce and
Galia Montalvo and
Kalet Leon and
Pedro A. Valiente},
title = {Differential Effects of IL2R{\(\alpha\)} and IL15R{\(\alpha\)} over
the Stability of the Common Beta-Gamma Signaling Subunits of the {IL2}
and {IL15} Receptors},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1913--1920},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01417},
doi = {10.1021/ACS.JCIM.0C01417},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PonceMLV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Poveda-CuevasSE21,
author = {Sergio A. Poveda{-}Cuevas and
Fernando Lu{\'{\i}}s Barroso da Silva and
Catherine Etchebest},
title = {How the Strain Origin of Zika Virus {NS1} Protein Impacts Its Dynamics
and Implications to Their Differential Virulence},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1516--1530},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01377},
doi = {10.1021/ACS.JCIM.0C01377},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Poveda-CuevasSE21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PrasnikarPB21,
author = {Eva Prasnikar and
Andrej Perdih and
Jure Borisek},
title = {All-Atom Simulations Reveal a Key Interaction Network in the {HLA-E/NKG2A/CD94}
Immune Complex Fine-Tuned by the Nonameric Peptide},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3593--3603},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00414},
doi = {10.1021/ACS.JCIM.1C00414},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PrasnikarPB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PrejanoRSRM21,
author = {Mario Prejan{\`{o}} and
Isabella Romeo and
Maria Antonietta La Serra and
Nino Russo and
Tiziana Marino},
title = {Computational Study Reveals the Role of Water Molecules in the Inhibition
Mechanism of {LAT1} by 1, 2, 3-Dithiazoles},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5883--5892},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01012},
doi = {10.1021/ACS.JCIM.1C01012},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PrejanoRSRM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PrussiaC21,
author = {Andrew Prussia and
Spandan Chennamadhavuni},
title = {Biostructural Models for the Binding of Nucleoside Analogs to SARS-CoV-2
RNA-Dependent {RNA} Polymerase},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1402--1411},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01277},
doi = {10.1021/ACS.JCIM.0C01277},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PrussiaC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PuliyandaSLKP21,
author = {Anjana Puliyanda and
Kaushik Sivaramakrishnan and
Zukui Li and
Arno de Klerk and
Vinay Prasad},
title = {Structure-Preserving Joint Non-negative Tensor Factorization to Identify
Reaction Pathways Using Bayesian Networks},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5747--5762},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00789},
doi = {10.1021/ACS.JCIM.1C00789},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PuliyandaSLKP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/QiuSZ21,
author = {Yejie Qiu and
Wenjie Shan and
Haiyang Zhang},
title = {Force Field Benchmark of Amino Acids. 3. Hydration with Scaled Lennard-Jones
Interactions},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3571--3582},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00339},
doi = {10.1021/ACS.JCIM.1C00339},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/QiuSZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/QuQQNH21,
author = {Liang Qu and
Xinyue Qiao and
Fei Qi and
Noritaka Nishida and
Tyuji Hoshino},
title = {Analysis of Binding Modes of Antigen-Antibody Complexes by Molecular
Mechanics Calculation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2396--2406},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00167},
doi = {10.1021/ACS.JCIM.1C00167},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/QuQQNH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/QueizanSMH21,
author = {Marta Queiz{\'{a}}n and
Marta S{\'{a}}nchez{-}Lozano and
Marcos Mandado and
Jose Manuel Hermida{-}Ram{\'{o}}n},
title = {A Highly Efficient Neutral Anion Receptor in Polar Environments by
Synergy of Anion-{\(\pi\)} Interactions and Hydrogen Bonding},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4455--4461},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00595},
doi = {10.1021/ACS.JCIM.1C00595},
timestamp = {Sat, 18 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/QueizanSMH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Ramirez-Palacios21,
author = {Carlos Ram{\'{\i}}rez{-}Palacios and
Hein J. Wijma and
Sebastian Thallmair and
Siewert J. Marrink and
Dick B. Janssen},
title = {Computational Prediction of {\(\omega\)}-Transaminase Specificity
by a Combination of Docking and Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5569--5580},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00617},
doi = {10.1021/ACS.JCIM.1C00617},
timestamp = {Sat, 08 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Ramirez-Palacios21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RamosH21,
author = {Mayk C. Ramos and
Bruno A. C. Horta},
title = {Drug-Loading Capacity of {PAMAM} Dendrimers Encapsulating Quercetin
Molecules: {A} Molecular Dynamics Study with the 2016H66 Force Field},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {987--1000},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00960},
doi = {10.1021/ACS.JCIM.0C00960},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RamosH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RamosQHDCARLH21,
author = {Mayk C. Ramos and
Patrick K. Quoika and
Vitor A. C. Horta and
Douglas Mota Dias and
Elan G. Costa and
Jorge Lu{\'{\i}}s Machado do Amaral and
Luigi M. Ribeiro and
Klaus R. Liedl and
Bruno A. C. Horta},
title = {pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial
Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1539--1544},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01438},
doi = {10.1021/ACS.JCIM.0C01438},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RamosQHDCARLH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RareyNW21,
author = {Matthias Rarey and
Marc C. Nicklaus and
Wendy A. Warr},
title = {Call for Papers for the Special Issue: From Reaction Informatics to
Chemical Space},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1531--1532},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00321},
doi = {10.1021/ACS.JCIM.1C00321},
timestamp = {Fri, 03 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RareyNW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RathKL21,
author = {Gabriel Rath and
Wassja A. Kopp and
Kai Leonhard},
title = {Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5853--5870},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00668},
doi = {10.1021/ACS.JCIM.1C00668},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RathKL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RekandB21,
author = {Illimar Hugo Rekand and
Ruth Brenk},
title = {DrugPred{\_}RNA - {A} Tool for Structure-Based Druggability Predictions
for {RNA} Binding Sites},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {4068--4081},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00155},
doi = {10.1021/ACS.JCIM.1C00155},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RekandB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RicarteDG21,
author = {Adri{\'{a}}n Ricarte and
James A. R. Dalton and
Jes{\'{u}}s Giraldo},
title = {Structural Assessment of Agonist Efficacy in the {\(\mu\)}-Opioid
Receptor: Morphine and Fentanyl Elicit Different Activation Patterns},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1251--1274},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00890},
doi = {10.1021/ACS.JCIM.0C00890},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RicarteDG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Ricci-LopezAGB21,
author = {Joel Ricci{-}Lopez and
Sergio A. Aguila and
Michael K. Gilson and
Carlos A. Brizuela},
title = {Improving Structure-Based Virtual Screening with Ensemble Docking
and Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5362--5376},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00511},
doi = {10.1021/ACS.JCIM.1C00511},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Ricci-LopezAGB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RichterDB21,
author = {Wagner E. Richter and
Leonardo J. Duarte and
Roy E. Bruns},
title = {Are "GAPT Charges" Really Just Charges?},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3881--3890},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00165},
doi = {10.1021/ACS.JCIM.1C00165},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RichterDB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RickSS21,
author = {Steven W. Rick and
Gregory J. Schwing and
Christopher M. Summa},
title = {An Implementation of Replica Exchange with Dynamical Scaling for Efficient
Large-Scale Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {810--818},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01236},
doi = {10.1021/ACS.JCIM.0C01236},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RickSS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RiesLHKR21,
author = {Benjamin Ries and
Stephanie M. Linker and
David F. Hahn and
Gerhard K{\"{o}}nig and
Sereina Riniker},
title = {Ensembler: {A} Simple Package for Fast Prototyping and Teaching Molecular
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {560--564},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01283},
doi = {10.1021/ACS.JCIM.0C01283},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RiesLHKR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RimacGP21,
author = {Hrvoje Rimac and
Maria A. Grishina and
Vladimir Potemkin},
title = {Use of the Complementarity Principle in Docking Procedures: {A} New
Approach for Evaluating the Correctness of Binding Poses},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1801--1813},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01382},
doi = {10.1021/ACS.JCIM.0C01382},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RimacGP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RioPP21,
author = {Angela Lopez{-}del Rio and
Sergio Picart{-}Armada and
Alexandre Perera{-}Lluna},
title = {Balancing Data on Deep Learning-Based Proteochemometric Activity Classification},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1657--1669},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00086},
doi = {10.1021/ACS.JCIM.1C00086},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RioPP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RitaccaRDRMS21,
author = {Alessandra G. Ritacca and
Ida Ritacco and
Eslam Dabbish and
Nino Russo and
Gloria Mazzone and
Emilia Sicilia},
title = {A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer's
Disease. Insights from Ab Initio and Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3397--3410},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00262},
doi = {10.1021/ACS.JCIM.1C00262},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RitaccaRDRMS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RodriguesPA21,
author = {Carlos H. M. Rodrigues and
Douglas E. V. Pires and
David B. Ascher},
title = {pdCSM-PPI: Using Graph-Based Signatures to Identify Protein-Protein
Interaction Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5438--5445},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01135},
doi = {10.1021/ACS.JCIM.1C01135},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RodriguesPA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Rodriguez-Salarichs21,
author = {Javier Rodr{\'{\i}}guez{-}Salarichs and
Mario Garc{\'{\i}}a de Lacoba and
Alicia Prieto and
Mar{\'{\i}}a Jes{\'{u}}s Mart{\'{\i}}nez and
Jorge Barriuso},
title = {Versatile Lipases from the Candida rugosa-like Family: {A} Mechanistic
Insight Using Computational Approaches},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {913--920},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01151},
doi = {10.1021/ACS.JCIM.0C01151},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Rodriguez-Salarichs21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RomeroRGVD21,
author = {Atilio Reyes Romero and
Angel Jonathan Ruiz{-}Moreno and
Matthew R. Groves and
Marco Velasco{-}Vel{\'{a}}zquez and
Alexander S. D{\"{o}}mling},
title = {Correction to "Benchmark of Generic Shapes for Macrocycles"},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {3158},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00522},
doi = {10.1021/ACS.JCIM.1C00522},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RomeroRGVD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RouhaniH21,
author = {Maryam Rouhani and
Hamid Hadi{-}Alijanvand},
title = {Effect of Lithium Drug on Binding Affinities of Glycogen Synthase
Kinase-3 {\(\beta\)} to Its Network Partners: {A} New Computational
Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5280--5292},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00952},
doi = {10.1021/ACS.JCIM.1C00952},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RouhaniH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RoyJPSK21,
author = {Rajarshi Roy and
Nisha Amarnath Jonniya and
Sayan Poddar and
Md Fulbabu Sk and
Parimal Kar},
title = {Unraveling the Molecular Mechanism of Recognition of Human Interferon-Stimulated
Gene Product 15 by Coronavirus Papain-Like Proteases: {A} Multiscale
Simulation Study},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {6038--6052},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00918},
doi = {10.1021/ACS.JCIM.1C00918},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RoyJPSK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RozanskaWM21,
author = {Xavier Rozanska and
Erich Wimmer and
Fr{\'{e}}d{\'{e}}rick de Meyer},
title = {Quantitative Kinetic Model of {CO2} Absorption in Aqueous Tertiary
Amine Solvents},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1814--1824},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01386},
doi = {10.1021/ACS.JCIM.0C01386},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RozanskaWM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Rubio-MartinezJ21,
author = {Jaime Rubio{-}Martinez and
Ana Jim{\'{e}}nez{-}Alesanco and
Laura Ceballos{-}Laita and
David Ortega{-}Alarc{\'{o}}n and
Sonia Vega and
Cristina Calvo and
Cristina Ben{\'{\i}}tez and
Olga Abian and
Adri{\'{a}}n Vel{\'{a}}zquez{-}Campoy and
Timothy M. Thomson and
Jos{\'{e}} Manuel Granadino{-}Rold{\'{a}}n and
Patricia G{\'{o}}mez{-}Guti{\'{e}}rrez and
Juan Jes{\'{u}}s P{\'{e}}rez},
title = {Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2
Mpro Protease through Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {6094--6106},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00951},
doi = {10.1021/ACS.JCIM.1C00951},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Rubio-MartinezJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuddenD21,
author = {Lucas S. P. Rudden and
Matteo T. Degiacomi},
title = {Transmembrane Protein Docking with JabberDock},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1493--1499},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01315},
doi = {10.1021/ACS.JCIM.0C01315},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RuddenD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SachaBBDCLWJ21,
author = {Mikolaj Sacha and
Mikolaj Blaz and
Piotr Byrski and
Pawel Dabrowski{-}Tumanski and
Mikolaj Chrominski and
Rafal Loska and
Pawel Wlodarczyk{-}Pruszynski and
Stanislaw Jastrzebski},
title = {Molecule Edit Graph Attention Network: Modeling Chemical Reactions
as Sequences of Graph Edits},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3273--3284},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00537},
doi = {10.1021/ACS.JCIM.1C00537},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SachaBBDCLWJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SafizadehSNLPYY21,
author = {Hamid Safizadeh and
Scott W. Simpkins and
Justin Nelson and
Sheena C. Li and
Jeff S. Piotrowski and
Mami Yoshimura and
Yoko Yashiroda and
Hiroyuki Hirano and
Hiroyuki Osada and
Minoru Yoshida and
Charles Boone and
Chad L. Myers},
title = {Improving Measures of Chemical Structural Similarity Using Machine
Learning on Chemical-Genetic Interactions},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4156--4172},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00993},
doi = {10.1021/ACS.JCIM.0C00993},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SafizadehSNLPYY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SakamuruZXHSVH21,
author = {Srilatha Sakamuru and
Jinghua Zhao and
Menghang Xia and
Huixiao Hong and
Anton Simeonov and
Iosif I. Vaisman and
Ruili Huang},
title = {Predictive Models to Identify Small Molecule Activators and Inhibitors
of Opioid Receptors},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2675--2685},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00439},
doi = {10.1021/ACS.JCIM.1C00439},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SakamuruZXHSVH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SalaGETHF21,
author = {Giuseppina La Sala and
Anders Gunnarsson and
Karl Edman and
Christian Tyrchan and
Anders Hogner and
Andrey I. Frolov},
title = {Unraveling the Allosteric Cross-Talk between the Coactivator Peptide
and the Ligand-Binding Site in the Glucocorticoid Receptor},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3667--3680},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00323},
doi = {10.1021/ACS.JCIM.1C00323},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SalaGETHF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SalaGR21,
author = {Davide Sala and
Andrea Giachetti and
Antonio Rosato},
title = {Insights into the Dynamics of the Human Zinc Transporter ZnT8 by {MD}
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {901--912},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01139},
doi = {10.1021/ACS.JCIM.0C01139},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SalaGR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sanchez-Aparicio21,
author = {Jos{\'{e}}{-}Emilio S{\'{a}}nchez{-}Aparicio and
Laura Tiessler{-}Sala and
Lorea Velasco{-}Carneros and
Lorena Rold{\'{a}}n{-}Mart{\'{\i}}n and
Giuseppe Sciortino and
Jean{-}Didier Mar{\'{e}}chal},
title = {BioMetAll: Identifying Metal-Binding Sites in Proteins from Backbone
Preorganization},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {311--323},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00827},
doi = {10.1021/ACS.JCIM.0C00827},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Sanchez-Aparicio21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sanchez-CruzM21,
author = {Norberto S{\'{a}}nchez{-}Cruz and
Jos{\'{e}} L. Medina{-}Franco},
title = {Epigenetic Target Profiler: {A} Web Server to Predict Epigenetic Targets
of Small Molecules},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1550--1554},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00045},
doi = {10.1021/ACS.JCIM.1C00045},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Sanchez-CruzM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SanchezKFAGS21,
author = {Jason E. Sanchez and
Govinda B. Kc and
Julian Franco and
William J. Allen and
Jesus David Garcia and
Suman Sirimulla},
title = {BiasNet: {A} Model to Predict Ligand Bias Toward {GPCR} Signaling},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4190--4199},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00317},
doi = {10.1021/ACS.JCIM.1C00317},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SanchezKFAGS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SanchezdPPCODV21,
author = {Horacio P{\'{e}}rez S{\'{a}}nchez and
Helena den{-}Haan and
Alfonso P{\'{e}}rez{-}Garrido and
Jorge Pe{\~{n}}a{-}Garc{\'{\i}}a and
Sandipan Chakraborty and
Ilkay Erdogan Orhan and
Fatma Sezer Senol Deniz and
Jos{\'{e}} Manuel Villalgordo},
title = {Combined Structure and Ligand-Based Design of Selective Acetylcholinesterase
Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {467--480},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00463},
doi = {10.1021/ACS.JCIM.0C00463},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SanchezdPPCODV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SannerDFL21,
author = {Michel F. Sanner and
Leonard Dieguez and
Stefano Forli and
Ewa Lis},
title = {Improving Docking Power for Short Peptides Using Random Forest},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {3074--3090},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00573},
doi = {10.1021/ACS.JCIM.1C00573},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SannerDFL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SannerZHMRTP21,
author = {Michel F. Sanner and
Khalid Zoghebi and
Samara Hanna and
Saghar Mozaffari and
Simin Rahighi and
Rakesh K. Tiwari and
Keykavous Parang},
title = {Cyclic Peptides as Protein Kinase Inhibitors: Structure-Activity Relationship
and Molecular Modeling},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {3015--3026},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00320},
doi = {10.1021/ACS.JCIM.1C00320},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SannerZHMRTP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SasakiY21,
author = {Kohei Sasaki and
Takefumi Yamashita},
title = {Modification and Validation of the {DREIDING} Force Field for Molecular
Liquid Simulations {(DREIDING-UT)}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1172--1179},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01169},
doi = {10.1021/ACS.JCIM.0C01169},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SasakiY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchmidtKHR21,
author = {Robert Schmidt and
Florian Krull and
Anna Lina Heinzke and
Matthias Rarey},
title = {Disconnected Maximum Common Substructures under Constraints},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {167--178},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00741},
doi = {10.1021/ACS.JCIM.0C00741},
timestamp = {Thu, 16 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchmidtKHR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchultzCLWR21,
author = {Katherine J. Schultz and
Sean M. Colby and
Vivian S. Lin and
Aaron T. Wright and
Ryan S. Renslow},
title = {Ligand- and Structure-Based Analysis of Deep Learning-Generated Potential
{\(\alpha\)}2a Adrenoceptor Agonists},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {481--492},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01019},
doi = {10.1021/ACS.JCIM.0C01019},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchultzCLWR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sengupta0S0M21,
author = {Arkajyoti Sengupta and
Zhen Li and
Lin Frank Song and
Pengfei Li and
Kenneth M. Merz Jr.},
title = {Correction to "Parameterization of Monovalent Ions for the OPC3, OPC,
TIP3P-FB, and {TIP4P-FB} Water Models"},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3734--3735},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00576},
doi = {10.1021/ACS.JCIM.1C00576},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Sengupta0S0M21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SenguptaLSLM21,
author = {Arkajyoti Sengupta and
Zhen Li and
Lin Frank Song and
Pengfei Li and
Kenneth M. Merz Jr.},
title = {Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and
{TIP4P-FB} Water Models},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {869--880},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01390},
doi = {10.1021/ACS.JCIM.0C01390},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SenguptaLSLM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SeoLZWS21,
author = {Bumjoon Seo and
Zih{-}Yu Lin and
Qiyuan Zhao and
Michael A. Webb and
Brett M. Savoie},
title = {Topology Automated Force-Field Interactions {(TAFFI):} {A} Framework
for Developing Transferable Force Fields},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5013--5027},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00491},
doi = {10.1021/ACS.JCIM.1C00491},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SeoLZWS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SepehriNL21,
author = {Aliasghar Sepehri and
Binod Nepal and
Themis Lazaridis},
title = {Distinct Modes of Action of {IAPP} Oligomers on Membranes},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4645--4655},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00767},
doi = {10.1021/ACS.JCIM.1C00767},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SepehriNL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShahrakiIDLDB21,
author = {Aida Shahraki and
Ali Isbilir and
Berna Dogan and
Martin J. Lohse and
Serdar Durdagi and
Necla Birgul{-}Iyison},
title = {Structural and Functional Characterization of Allatostatin Receptor
Type-C of Thaumetopoea pityocampa, a Potential Target for Next-Generation
Pest Control Agents},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {715--728},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00985},
doi = {10.1021/ACS.JCIM.0C00985},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShahrakiIDLDB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SharmaKRV21,
author = {Anju Sharma and
Rajnish Kumar and
Shabnam Ranjta and
Pritish Kumar Varadwaj},
title = {{SMILES} to Smell: Decoding the Structure-Odor Relationship of Chemical
Compounds Using the Deep Neural Network Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {676--688},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01288},
doi = {10.1021/ACS.JCIM.0C01288},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SharmaKRV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShaveCPA21,
author = {Steven R. Shave and
Yan{-}Kai Chen and
Nhan T. Pham and
Manfred Auer},
title = {PyBindingCurve, Simulation, and Curve Fitting to Complex Binding Systems
at Equilibrium},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2911--2915},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00216},
doi = {10.1021/ACS.JCIM.1C00216},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShaveCPA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShengYMD21,
author = {Yan{-}jing Sheng and
Yue{-}wen Yin and
Yu{-}Qing Ma and
Hong{-}ming Ding},
title = {Improving the Performance of {MM/PBSA} in Protein-Protein Interactions
via the Screening Electrostatic Energy},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2454--2462},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00410},
doi = {10.1021/ACS.JCIM.1C00410},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShengYMD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShettyR21,
author = {Pranav Shetty and
Rampi Ramprasad},
title = {Machine-Guided Polymer Knowledge Extraction Using Natural Language
Processing: The Example of Named Entity Normalization},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5377--5385},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00554},
doi = {10.1021/ACS.JCIM.1C00554},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShettyR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShinobuKMS21,
author = {Ai Shinobu and
Chigusa Kobayashi and
Yasuhiro Matsunaga and
Yuji Sugita},
title = {Coarse-Grained Modeling of Multiple Pathways in Conformational Transitions
of Multi-Domain Proteins},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2427--2443},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00286},
doi = {10.1021/ACS.JCIM.1C00286},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShinobuKMS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShomeSJ21,
author = {Sayane Shome and
Kannan Sankar and
Robert L. Jernigan},
title = {Simulated Drug Efflux for the AbgT Family of Membrane Transporters},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5673--5681},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00516},
doi = {10.1021/ACS.JCIM.1C00516},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShomeSJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShorthouseH21,
author = {David Shorthouse and
Benjamin A. Hall},
title = {SARS-CoV-2 Variants Are Selecting for Spike Protein Mutations That
Increase Protein Stability},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4152--4155},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00990},
doi = {10.1021/ACS.JCIM.1C00990},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShorthouseH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShorthouseHH21,
author = {David Shorthouse and
Michael W. J. Hall and
Benjamin A. Hall},
title = {Computational Saturation Screen Reveals the Landscape of Mutations
in Human Fumarate Hydratase},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1970--1980},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00063},
doi = {10.1021/ACS.JCIM.1C00063},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShorthouseHH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SiedhoffISD21,
author = {Niklas E. Siedhoff and
Alexander{-}Maurice Illig and
Ulrich Schwaneberg and
Mehdi D. Davari},
title = {PyPEF - An Integrated Framework for Data-Driven Protein Engineering},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3463--3476},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00099},
doi = {10.1021/ACS.JCIM.1C00099},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SiedhoffISD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SiemersB21,
author = {Malte Siemers and
Ana{-}Nicoleta Bondar},
title = {Interactive Interface for Graph-Based Analyses of Dynamic H-Bond Networks:
Application to Spike Protein {S}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2998--3014},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00306},
doi = {10.1021/ACS.JCIM.1C00306},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SiemersB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SinghPSZ21,
author = {Jaswinder Singh and
Kuldip K. Paliwal and
Jaspreet Singh and
Yaoqi Zhou},
title = {{RNA} Backbone Torsion and Pseudotorsion Angle Prediction Using Dilated
Convolutional Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2610--2622},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00153},
doi = {10.1021/ACS.JCIM.1C00153},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SinghPSZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SinghSWA21,
author = {Mrityunjay Singh and
Mitul Srivastava and
Sharad R. Wakode and
Shailendra Asthana},
title = {Elucidation of Structural Determinants Delineates the Residues Playing
Key Roles in Differential Dynamics and Selective Inhibition of Sirt1-3},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1105--1124},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01193},
doi = {10.1021/ACS.JCIM.0C01193},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SinghSWA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SkolnickGZS21,
author = {Jeffrey Skolnick and
Mu Gao and
Hongyi Zhou and
Suresh Singh},
title = {AlphaFold 2: Why It Works and Its Implications for Understanding the
Relationships of Protein Sequence, Structure, and Function},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4827--4831},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01114},
doi = {10.1021/ACS.JCIM.1C01114},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SkolnickGZS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SmithC21,
author = {Richard D. Smith and
Heather A. Carlson},
title = {Identification of Cryptic Binding Sites Using MixMD with Standard
and Accelerated Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1287--1299},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01002},
doi = {10.1021/ACS.JCIM.0C01002},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SmithC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SonoraMPM21,
author = {Mart{\'{\i}}n So{\~{n}}ora and
Leandro Mart{\'{\i}}nez and
Sergio Pantano and
Mat{\'{\i}}as R. Machado},
title = {Wrapping Up Viruses at Multiscale Resolution: Optimizing {PACKMOL}
and {SIRAH} Execution for Simulating the Zika Virus},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {408--422},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01205},
doi = {10.1021/ACS.JCIM.0C01205},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SonoraMPM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SousaCPR21,
author = {Tiago Sousa and
Jo{\~{a}}o Correia and
Vitor Pereira and
Miguel Rocha},
title = {Generative Deep Learning for Targeted Compound Design},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5343--5361},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01496},
doi = {10.1021/ACS.JCIM.0C01496},
timestamp = {Wed, 30 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SousaCPR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SousaLAPM21,
author = {Filipe M. Sousa and
Lu{\'{\i}}s M. P. Lima and
Cl{\'{e}}ment Arnarez and
Manuela M. Pereira and
Manuel N. Melo},
title = {Coarse-Grained Parameterization of Nucleotide Cofactors and Metabolites:
Protonation Constants, Partition Coefficients, and Model Topologies},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {335--346},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01077},
doi = {10.1021/ACS.JCIM.0C01077},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SousaLAPM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SouzaKR21,
author = {Rafael Maglia de Souza and
Mikko Karttunen and
Mauro Carlos Costa Ribeiro},
title = {Fine-Tuning the Polarizable CL{\&}Pol Force Field for the Deep
Eutectic Solvent Ethaline},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5938--5947},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01181},
doi = {10.1021/ACS.JCIM.1C01181},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SouzaKR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SpechtMHJ21,
author = {Thomas Specht and
Kerstin M{\"{u}}nnemann and
Hans Hasse and
Fabian Jirasek},
title = {Automated Methods for Identification and Quantification of Structural
Groups from Nuclear Magnetic Resonance Spectra Using Support Vector
Classification},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {143--155},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01186},
doi = {10.1021/ACS.JCIM.0C01186},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SpechtMHJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SpiersK21,
author = {Robert C. Spiers and
John H. Kalivas},
title = {Reliable Model Selection without Reference Values by Utilizing Model
Diversity with Prediction Similarity},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2220--2230},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01493},
doi = {10.1021/ACS.JCIM.0C01493},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SpiersK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SrinivasVKL21,
author = {Raghuram Srinivas and
Niraj Verma and
Elfi Kraka and
Eric C. Larson},
title = {Deep Learning-Based Ligand Design Using Shared Latent Implicit Fingerprints
from Collaborative Filtering},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2159--2174},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01355},
doi = {10.1021/ACS.JCIM.0C01355},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SrinivasVKL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SruthiP21,
author = {C. K. Sruthi and
Meher K. Prakash},
title = {Disentangling the Contribution of Each Descriptive Characteristic
of Every Single Mutation to Its Functional Effects},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {2090--2098},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01223},
doi = {10.1021/ACS.JCIM.0C01223},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SruthiP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SteinYBOLYTSI21,
author = {Reed M. Stein and
Ying Yang and
Trent E. Balius and
Matt J. O'Meara and
Jiankun Lyu and
Jennifer Young and
Khanh G. Tang and
Brian K. Shoichet and
John J. Irwin},
title = {Property-Unmatched Decoys in Docking Benchmarks},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {699--714},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00598},
doi = {10.1021/ACS.JCIM.0C00598},
timestamp = {Tue, 06 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SteinYBOLYTSI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StrelnikovKZ21,
author = {Ivan A. Strelnikov and
Natalya A. Kovaleva and
Elena A. Zubova},
title = {Variability of the {DNA} Backbone Geometry in DNA-Protein Complexes:
Experimental Data Analysis},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4783--4794},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00506},
doi = {10.1021/ACS.JCIM.1C00506},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/StrelnikovKZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SugitaSFYYOA21,
author = {Masatake Sugita and
Satoshi Sugiyama and
Takuya Fujie and
Yasushi Yoshikawa and
Keisuke Yanagisawa and
Masahito Ohue and
Yutaka Akiyama},
title = {Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing
a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3681--3695},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00380},
doi = {10.1021/ACS.JCIM.1C00380},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SugitaSFYYOA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunFJHKDK21,
author = {Bin Sun and
Xuan Fang and
Christopher N. Johnson and
Garrett Hauck and
Yongjun Kou and
Jonathan P. Davis and
Peter M. Kekenes{-}Huskey},
title = {Non-Canonical Interaction between Calmodulin and Calcineurin Contributes
to the Differential Regulation of Plant-Derived Calmodulins on Calcineurin},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5223--5233},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00873},
doi = {10.1021/ACS.JCIM.1C00873},
timestamp = {Tue, 19 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SunFJHKDK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunHDD21,
author = {Yunxiang Sun and
Junchao Huang and
Xiangmei Duan and
Feng Ding},
title = {Direct Observation of {\(\beta\)}-Barrel Intermediates in the Self-Assembly
of Toxic {SOD128-38} and Absence in Nontoxic Glycine Mutants},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {966--975},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01319},
doi = {10.1021/ACS.JCIM.0C01319},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SunHDD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunHHL21,
author = {Zhaoxi Sun and
Zhe Huai and
Qiao{-}Le He and
Zhirong Liu},
title = {A General Picture of Cucurbit[8]uril Host-Guest Binding},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {6107--6134},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01208},
doi = {10.1021/ACS.JCIM.1C01208},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SunHHL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunWLZDCXWCSY21,
author = {Hengzhi Sun and
Jinzheng Wang and
Shengjie Liu and
Xinyu Zhou and
Liang Dai and
Caiping Chen and
Qinglong Xu and
Xiaoan Wen and
Keguang Cheng and
Hongbin Sun and
Haoliang Yuan},
title = {Discovery of Novel Small Molecule Inhibitors Disrupting the {PCSK9-LDLR}
Interaction},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5269--5279},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00521},
doi = {10.1021/ACS.JCIM.1C00521},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SunWLZDCXWCSY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SundarSP21,
author = {Smrithi Sundar and
Avilasha A. Sandilya and
M. Hamsa Priya},
title = {Unraveling the Influence of Osmolytes on Water Hydrogen-Bond Network:
From Local Structure to Graph Theory Analysis},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3927--3944},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00527},
doi = {10.1021/ACS.JCIM.1C00527},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SundarSP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SureshbabuSOK21,
author = {Shree Hari Sureshbabu and
Manas Sajjan and
Sangchul Oh and
Sabre Kais},
title = {Implementation of Quantum Machine Learning for Electronic Structure
Calculations of Periodic Systems on Quantum Computing Devices},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2667--2674},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00294},
doi = {10.1021/ACS.JCIM.1C00294},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SureshbabuSOK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SzaboZN21,
author = {P. Bern{\'{a}}t Szab{\'{o}} and
Francesc Saban{\'{e}}s Zariquiey and
Juan J. Nogueira},
title = {Cosolvent and Dynamic Effects in Binding Pocket Search by Docking
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5508--5523},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00924},
doi = {10.1021/ACS.JCIM.1C00924},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SzaboZN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SztainAM21,
author = {Terra Sztain and
Rommie E. Amaro and
James Andrew McCammon},
title = {Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2
Main Protease},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3495--3501},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00140},
doi = {10.1021/ACS.JCIM.1C00140},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SztainAM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TakayaWNKOMYSKY21,
author = {Daisuke Takaya and
Chiduru Watanabe and
Shunpei Nagase and
Kikuko Kamisaka and
Yoshio Okiyama and
Hirotomo Moriwaki and
Hitomi Yuki and
Tomohiro Sato and
Noriyuki Kurita and
Yoichiro Yagi and
Tatsuya Takagi and
Norihito Kawashita and
Kenichiro Takaba and
Tomonaga Ozawa and
Midori Takimoto{-}Kamimura and
Shigenori Tanaka and
Kaori Fukuzawa and
Teruki Honma},
title = {{FMODB:} The World's First Database of Quantum Mechanical Calculations
for Biomacromolecules Based on the Fragment Molecular Orbital Method},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {777--794},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01062},
doi = {10.1021/ACS.JCIM.0C01062},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TakayaWNKOMYSKY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TakedomiOEI21,
author = {Kei Takedomi and
Masateru Ohta and
Toru Ekimoto and
Mitsunori Ikeguchi},
title = {Effect of Water Molecules on the Activating {S810L} Mutation of the
Mineralocorticoid Receptor},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3583--3592},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00389},
doi = {10.1021/ACS.JCIM.1C00389},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TakedomiOEI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TanLSY21,
author = {Zheng Tan and
Yan Li and
Weimei Shi and
Shiqing Yang},
title = {A Multitask Approach to Learn Molecular Properties},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3824--3834},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00646},
doi = {10.1021/ACS.JCIM.1C00646},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TanLSY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TanemuraDM21,
author = {Kiyoto Aramis Tanemura and
Susanta Das and
Kenneth M. Merz Jr.},
title = {AutoGraph: Autonomous Graph-Based Clustering of Small-Molecule Conformations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1647--1656},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01492},
doi = {10.1021/ACS.JCIM.0C01492},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TanemuraDM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TangLNECNHS21,
author = {Yuanqing Tang and
Zhi Li and
Mansoor Ani Najeeb Nellikkal and
Hamed Eramian and
Emory M. Chan and
Alexander J. Norquist and
D. Frank Hsu and
Joshua Schrier},
title = {Improving Data and Prediction Quality of High-Throughput Perovskite
Synthesis with Model Fusion},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1593--1602},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01307},
doi = {10.1021/ACS.JCIM.0C01307},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TangLNECNHS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TaoVL21,
author = {Lei Tao and
Vikas Varshney and
Ying Li},
title = {Benchmarking Machine Learning Models for Polymer Informatics: An Example
of Glass Transition Temperature},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5395--5413},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01031},
doi = {10.1021/ACS.JCIM.1C01031},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TaoVL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TarasovaBRDFP21,
author = {Olga A. Tarasova and
Nadezhda Yu. Biziukova and
Anastassia V. Rudik and
Alexander V. Dmitriev and
Dmitry Filimonov and
Vladimir Poroikov},
title = {Extraction of Data on Parent Compounds and Their Metabolites from
Texts of Scientific Abstracts},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1683--1690},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01054},
doi = {10.1021/ACS.JCIM.0C01054},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TarasovaBRDFP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TekpinarND21,
author = {Mustafa Tekpinar and
Bertrand N{\'{e}}ron and
Marc Delarue},
title = {Extracting Dynamical Correlations and Identifying Key Residues for
Allosteric Communication in Proteins by correlationplus},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4832--4838},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00742},
doi = {10.1021/ACS.JCIM.1C00742},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TekpinarND21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TekpinarND21a,
author = {Mustafa Tekpinar and
Bertrand N{\'{e}}ron and
Marc Delarue},
title = {Correction to "Extracting Dynamical Correlations and Identifying Key
Residues for Allosteric Communication in Proteins by correlationplus"},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5720},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01333},
doi = {10.1021/ACS.JCIM.1C01333},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TekpinarND21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TianCGLGW21,
author = {Siyang Tian and
Xuan Cao and
Russell Greiner and
Carin Li and
Anchi Guo and
David S. Wishart},
title = {CyProduct: {A} Software Tool for Accurately Predicting the Byproducts
of Human Cytochrome {P450} Metabolism},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {3128--3140},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00144},
doi = {10.1021/ACS.JCIM.1C00144},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TianCGLGW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TiwariTM21,
author = {Sandhya P. Tiwari and
Florence Tama and
Osamu Miyashita},
title = {Protocol for Retrieving Three-Dimensional Biological Shapes for a
Few {XFEL} Single-Particle Diffraction Patterns},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {4108--4119},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00602},
doi = {10.1021/ACS.JCIM.1C00602},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TiwariTM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TongZ21,
author = {Jiahui Tong and
Suwen Zhao},
title = {Large-Scale Analysis of Bioactive Ligand Conformational Strain Energy
by Ab Initio Calculation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1180--1192},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01197},
doi = {10.1021/ACS.JCIM.0C01197},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TongZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Tran-NguyenBR21,
author = {Viet{-}Khoa Tran{-}Nguyen and
Guillaume Bret and
Didier Rognan},
title = {True Accuracy of Fast Scoring Functions to Predict High-Throughput
Screening Data from Docking Poses: The Simpler the Better},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2788--2797},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00292},
doi = {10.1021/ACS.JCIM.1C00292},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Tran-NguyenBR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TrapotsiMASEBB21,
author = {Maria{-}Anna Trapotsi and
Lewis H. Mervin and
Avid M. Afzal and
No{\'{e}} Sturm and
Ola Engkvist and
Ian P. Barrett and
Andreas Bender},
title = {Comparison of Chemical Structure and Cell Morphology Information for
Multitask Bioactivity Predictions},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1444--1456},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00864},
doi = {10.1021/ACS.JCIM.0C00864},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TrapotsiMASEBB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TriveriSMDPCMRF21,
author = {Alice Triveri and
Stefano A. Serapian and
Filippo Marchetti and
Filippo Doria and
Silvia Pavoni and
Fabrizio Cinquini and
Elisabetta Moroni and
Andrea Rasola and
Francesco Frigerio and
Giorgio Colombo},
title = {SARS-CoV-2 Spike Protein Mutations and Escape from Antibodies: {A}
Computational Model of Epitope Loss in Variants of Concern},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4687--4700},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00857},
doi = {10.1021/ACS.JCIM.1C00857},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TriveriSMDPCMRF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TurkovaULMSOZ21,
author = {Alzbeta T{\"{u}}rkov{\'{a}} and
Orsolya Ungv{\'{a}}ri and
R{\'{e}}ka Laczk{\'{o}}{-}Rig{\'{o}} and
Erzs{\'{e}}bet Merny{\'{a}}k and
Gergely Szak{\'{a}}cs and
Csilla {\"{O}}zvegy{-}Laczka and
Barbara Zdrazil},
title = {Data-Driven Ensemble Docking to Map Molecular Interactions of Steroid
Analogs with Hepatic Organic Anion Transporting Polypeptides},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {3109--3127},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00362},
doi = {10.1021/ACS.JCIM.1C00362},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TurkovaULMSOZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TwidaleHSM21,
author = {Rebecca M. Twidale and
Philip Hinchliffe and
James Spencer and
Adrian J. Mulholland},
title = {Crystallography and {QM/MM} Simulations Identify Preferential Binding
of Hydrolyzed Carbapenem and Penem Antibiotics to the {L1} Metallo-{\(\beta\)}-Lactamase
in the Imine Form},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5988--5999},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00663},
doi = {10.1021/ACS.JCIM.1C00663},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TwidaleHSM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TynesGBBPYL21,
author = {Michael Tynes and
Wenhao Gao and
Daniel J. Burrill and
Enrique R. Batista and
Danny Perez and
Ping Yang and
Nicholas Lubbers},
title = {Pairwise Difference Regression: {A} Machine Learning Meta-algorithm
for Improved Prediction and Uncertainty Quantification in Chemical
Search},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3846--3857},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00670},
doi = {10.1021/ACS.JCIM.1C00670},
timestamp = {Mon, 17 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TynesGBBPYL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/UrangaHPFM21,
author = {Jon Uranga and
Lukas Hasecke and
Jonny Proppe and
Jan Fingerhut and
Ricardo A. Mata},
title = {Theoretical Studies of the Acid-Base Equilibria in a Model Active
Site of the Human 20S Proteasome},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1942--1953},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01459},
doi = {10.1021/ACS.JCIM.0C01459},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/UrangaHPFM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ValenciaRVR21,
author = {Felipe J. Valencia and
Max Ram{\'{\i}}rez and
Alejandro Varas and
Jos{\'{e}} Rogan},
title = {Thermal Sensitivity on Eccentric Gold Hollow Nanoparticles: {A} Perspective
from Atomistic Simulations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5499--5507},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00849},
doi = {10.1021/ACS.JCIM.1C00849},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ValenciaRVR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VarsouKS21,
author = {Dimitra{-}Danai Varsou and
Nikoletta{-}Maria Koutroumpa and
Haralambos Sarimveis},
title = {Automated Grouping of Nanomaterials and Read-Across Prediction of
Their Adverse Effects Based on Mathematical Optimization},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2766--2779},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00199},
doi = {10.1021/ACS.JCIM.1C00199},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VarsouKS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VeclaniTCM21,
author = {Daniele Veclani and
Marilena Tolazzi and
Jos{\'{e}} Pedro Cer{\'{o}}n{-}Carrasco and
Andrea Melchior},
title = {Intercalation Ability of Novel Monofunctional Platinum Anticancer
Drugs: {A} Key Step in Their Biological Action},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4391--4399},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00430},
doi = {10.1021/ACS.JCIM.1C00430},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VeclaniTCM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VeldmanLSAMBP21,
author = {Wayde Veldman and
Marcelo Vizona Liberato and
Valquiria P. Souza and
Vitor M. Almeida and
Sandro R. Marana and
{\"{O}}zlem Tastan Bishop and
Igor Polikarpov},
title = {Differences in Gluco and Galacto Substrate-Binding Interactions in
a Dual 6P{\(\beta\)}-Glucosidase/6P{\(\beta\)}-Galactosidase Glycoside
Hydrolase 1 Enzyme from Bacillus licheniformis},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4554--4570},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00413},
doi = {10.1021/ACS.JCIM.1C00413},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VeldmanLSAMBP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VerkhivkerAOG21,
author = {Gennady M. Verkhivker and
Steve Agajanian and
Deniz Yasar Oztas and
Grace Gupta},
title = {Allosteric Control of Structural Mimicry and Mutational Escape in
the SARS-CoV-2 Spike Protein Complexes with the {ACE2} Decoys and
Miniprotein Inhibitors: {A} Network-Based Approach for Mutational
Profiling of Binding and Signaling},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5172--5191},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00766},
doi = {10.1021/ACS.JCIM.1C00766},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VerkhivkerAOG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Vicent-LunaAT21,
author = {Jos{\'{e}} Manuel Vicent{-}Luna and
Sofia Apergi and
Shuxia Tao},
title = {Efficient Computation of Structural and Electronic Properties of Halide
Perovskites Using Density Functional Tight Binding: GFN1-xTB Method},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4415--4424},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00432},
doi = {10.1021/ACS.JCIM.1C00432},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Vicent-LunaAT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VyboishchikovV21,
author = {Sergei F. Vyboishchikov and
Alexander A. Voityuk},
title = {Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed
Using {PM7} Atomic Charges},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4544--4553},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00885},
doi = {10.1021/ACS.JCIM.1C00885},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VyboishchikovV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WalkerC21,
author = {Allison S. Walker and
Jon Clardy},
title = {A Machine Learning Bioinformatics Method to Predict Biological Activity
from Biosynthetic Gene Clusters},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2560--2571},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01304},
doi = {10.1021/ACS.JCIM.0C01304},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WalkerC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Wang21,
author = {Xiaohui Wang},
title = {Conformational Fluctuations in GTP-Bound K-Ras: {A} Metadynamics Perspective
with Harmonic Linear Discriminant Analysis},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5212--5222},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00844},
doi = {10.1021/ACS.JCIM.1C00844},
timestamp = {Fri, 17 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Wang21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangCV21,
author = {Yifan Wang and
Tai{-}Ying Chen and
Dionisios G. Vlachos},
title = {NEXTorch: {A} Design and Bayesian Optimization Toolkit for Chemical
Sciences and Engineering},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5312--5319},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00637},
doi = {10.1021/ACS.JCIM.1C00637},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangCV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangFJSWZWLTH21,
author = {Ercheng Wang and
Weitao Fu and
Dejun Jiang and
Huiyong Sun and
Junmei Wang and
Xujun Zhang and
Gaoqi Weng and
Hui Liu and
Peng Tao and
Tingjun Hou},
title = {{VAD-MM/GBSA:} {A} Variable Atomic Dielectric {MM/GBSA} Model for
Improved Accuracy in Protein-Ligand Binding Free Energy Calculations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2844--2856},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00091},
doi = {10.1021/ACS.JCIM.1C00091},
timestamp = {Thu, 27 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangFJSWZWLTH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangWPLLT21,
author = {Jiye Wang and
Zengrui Wu and
Yayuan Peng and
Weihua Li and
Guixia Liu and
Yun Tang},
title = {Pathway-Based Drug Repurposing with DPNetinfer: {A} Method to Predict
Drug-Pathway Associations via Network-Based Approaches},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2475--2485},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00009},
doi = {10.1021/ACS.JCIM.1C00009},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangWPLLT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangZCY21,
author = {Jiahao Wang and
Shuangjia Zheng and
Jianwen Chen and
Yuedong Yang},
title = {Meta Learning for Low-Resource Molecular Optimization},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1627--1636},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01416},
doi = {10.1021/ACS.JCIM.0C01416},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangZCY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangZPSLXZ21,
author = {Xiaoyu Wang and
Xinben Zhang and
Cheng Peng and
Yulong Shi and
Huiyu Li and
Zhijian Xu and
Weiliang Zhu},
title = {D3DistalMutation: a Database to Explore the Effect of Distal Mutations
on Enzyme Activity},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2499--2508},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00318},
doi = {10.1021/ACS.JCIM.1C00318},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangZPSLXZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WarszyckiSSKK21,
author = {Dawid Warszycki and
Lukasz Struski and
Marek Smieja and
Rafal Kafel and
Rafal Kurczab},
title = {Pharmacoprint: {A} Combination of a Pharmacophore Fingerprint and
Artificial Intelligence as a Tool for Computer-Aided Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {5054--5065},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00589},
doi = {10.1021/ACS.JCIM.1C00589},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WarszyckiSSKK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WealMG21,
author = {Geoffrey R. Weal and
Samantha M. McIntyre and
Anna L. Garden},
title = {Development of a Structural Comparison Method to Promote Exploration
of the Potential Energy Surface in the Global Optimization of Nanoclusters},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1732--1744},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01128},
doi = {10.1021/ACS.JCIM.0C01128},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WealMG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WeeX21,
author = {Junjie Wee and
Kelin Xia},
title = {Ollivier Persistent Ricci Curvature-Based Machine Learning for the
Protein-Ligand Binding Affinity Prediction},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1617--1626},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01415},
doi = {10.1021/ACS.JCIM.0C01415},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WeeX21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WeiL21,
author = {Jingjing Wei and
Yongjun Liu},
title = {Mechanistic Insights into the {P450} TleB-Catalyzed Unusual Intramolecular
{C-N} Bond Formation Involved in the Biosynthesis of Indolactam {V}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3638--3648},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00542},
doi = {10.1021/ACS.JCIM.1C00542},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WeiL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WeiSWW21,
author = {Guo{-}Wei Wei and
Thereza A. Soares and
Habibah A. Wahab and
Renxiao Wang},
title = {Computational Chemistry in Asia},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {547},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00081},
doi = {10.1021/ACS.JCIM.1C00081},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WeiSWW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WieduwiltBTHG21,
author = {Erna K. Wieduwilt and
Jean{-}Charles Boisson and
Giancarlo Terraneo and
Eric H{\'{e}}non and
Alessandro Genoni},
title = {A Step toward the Quantification of Noncovalent Interactions in Large
Biological Systems: The Independent Gradient Model-Extremely Localized
Molecular Orbital Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {795--809},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01188},
doi = {10.1021/ACS.JCIM.0C01188},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WieduwiltBTHG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WilaryC21,
author = {Damian M. Wilary and
Jacqueline M. Cole},
title = {ReactionDataExtractor: {A} Tool for Automated Extraction of Information
from Chemical Reaction Schemes},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4962--4974},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01017},
doi = {10.1021/ACS.JCIM.1C01017},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WilaryC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WuB21,
author = {Yujin Wu and
Charles L. Brooks III},
title = {Flexible {CDOCKER:} Hybrid Searching Algorithm and Scoring Function
with Side Chain Conformational Entropy},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5535--5549},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01078},
doi = {10.1021/ACS.JCIM.1C01078},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WuB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WuWYWLLYZT21,
author = {Zengrui Wu and
Qiaohui Wang and
Hongbin Yang and
Jiye Wang and
Weihua Li and
Guixia Liu and
Yi Yang and
Yuzheng Zhao and
Yun Tang},
title = {Discovery of Natural Products Targeting {NQO1} via an Approach Combining
Network-Based Inference and Identification of Privileged Substructures},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2486--2498},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00260},
doi = {10.1021/ACS.JCIM.1C00260},
timestamp = {Tue, 13 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WuWYWLLYZT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WuXS21,
author = {Dizhou Wu and
Jiajie Xiao and
Freddie R. Salsbury Jr.},
title = {Light Chain Mutation Effects on the Dynamics of Thrombin},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {950--965},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01303},
doi = {10.1021/ACS.JCIM.0C01303},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WuXS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WuYMWHY21,
author = {Feng{-}Xu Wu and
Jing{-}Fang Yang and
Long{-}Can Mei and
Fan Wang and
Ge{-}Fei Hao and
Guangfu Yang},
title = {{PIIMS} Server: {A} Web Server for Mutation Hotspot Scanning at the
Protein-Protein Interface},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {14--20},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00966},
doi = {10.1021/ACS.JCIM.0C00966},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WuYMWHY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
year = {2021},
url = {https://doi.org/10.1021/civ061i001\_1448187},
doi = {10.1021/CIV061I001\_1448187},
timestamp = {Mon, 01 Feb 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21a,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
year = {2021},
url = {https://doi.org/10.1021/civ061i001\_1448188},
doi = {10.1021/CIV061I001\_1448188},
timestamp = {Mon, 01 Feb 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21b,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
year = {2021},
url = {https://doi.org/10.1021/civ061i002\_1456461},
doi = {10.1021/CIV061I002\_1456461},
timestamp = {Tue, 09 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X21b.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21c,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
year = {2021},
url = {https://doi.org/10.1021/civ061i002\_1456460},
doi = {10.1021/CIV061I002\_1456460},
timestamp = {Tue, 09 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X21c.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21d,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
year = {2021},
url = {https://doi.org/10.1021/civ061i003\_1464520},
doi = {10.1021/CIV061I003\_1464520},
timestamp = {Tue, 06 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21d.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21e,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
year = {2021},
url = {https://doi.org/10.1021/civ061i003\_1464519},
doi = {10.1021/CIV061I003\_1464519},
timestamp = {Tue, 06 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21e.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21f,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
year = {2021},
url = {https://doi.org/10.1021/civ061i004\_1473663},
doi = {10.1021/CIV061I004\_1473663},
timestamp = {Tue, 11 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21f.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21g,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
year = {2021},
url = {https://doi.org/10.1021/civ061i004\_1473662},
doi = {10.1021/CIV061I004\_1473662},
timestamp = {Tue, 11 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21g.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21h,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
year = {2021},
url = {https://doi.org/10.1021/civ061i005\_1481388},
doi = {10.1021/CIV061I005\_1481388},
timestamp = {Fri, 11 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21h.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21i,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
year = {2021},
url = {https://doi.org/10.1021/civ061i005\_1481389},
doi = {10.1021/CIV061I005\_1481389},
timestamp = {Fri, 11 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21i.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21j,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
year = {2021},
url = {https://doi.org/10.1021/civ061i006\_1491286},
doi = {10.1021/CIV061I006\_1491286},
timestamp = {Wed, 08 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21j.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21k,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
year = {2021},
url = {https://doi.org/10.1021/civ061i006\_1491285},
doi = {10.1021/CIV061I006\_1491285},
timestamp = {Wed, 08 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21k.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21l,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
year = {2021},
url = {https://doi.org/10.1021/civ061i007\_1498556},
doi = {10.1021/CIV061I007\_1498556},
timestamp = {Wed, 08 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21l.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21m,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
year = {2021},
url = {https://doi.org/10.1021/civ061i007\_1498557},
doi = {10.1021/CIV061I007\_1498557},
timestamp = {Wed, 08 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21m.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21n,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
year = {2021},
url = {https://doi.org/10.1021/civ061i008\_1506571},
doi = {10.1021/CIV061I008\_1506571},
timestamp = {Wed, 08 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21n.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21o,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
year = {2021},
url = {https://doi.org/10.1021/civ061i008\_1506570},
doi = {10.1021/CIV061I008\_1506570},
timestamp = {Wed, 08 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21o.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21p,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
year = {2021},
url = {https://doi.org/10.1021/civ061i009\_1516367},
doi = {10.1021/CIV061I009\_1516367},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21p.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21q,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
year = {2021},
url = {https://doi.org/10.1021/civ061i009\_1516366},
doi = {10.1021/CIV061I009\_1516366},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/X21q.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21r,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
year = {2021},
url = {https://doi.org/10.1021/civ061i010\_1524086},
doi = {10.1021/CIV061I010\_1524086},
timestamp = {Thu, 11 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X21r.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21s,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
year = {2021},
url = {https://doi.org/10.1021/civ061i010\_1524087},
doi = {10.1021/CIV061I010\_1524087},
timestamp = {Thu, 11 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X21s.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21t,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
year = {2021},
url = {https://doi.org/10.1021/civ061i011\_1531774},
doi = {10.1021/CIV061I011\_1531774},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X21t.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21u,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
year = {2021},
url = {https://doi.org/10.1021/civ061i011\_1531773},
doi = {10.1021/CIV061I011\_1531773},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X21u.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21v,
title = {Issue Editorial Masthead},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
year = {2021},
url = {https://doi.org/10.1021/civ061i012\_1541690},
doi = {10.1021/CIV061I012\_1541690},
timestamp = {Fri, 14 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X21v.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/X21w,
title = {Issue Publication Information},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
year = {2021},
url = {https://doi.org/10.1021/civ061i012\_1541689},
doi = {10.1021/CIV061I012\_1541689},
timestamp = {Fri, 14 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/X21w.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XiangTLS21,
author = {Yan Xiang and
Yu{-}Hang Tang and
Guang Lin and
Huai Sun},
title = {A Comparative Study of Marginalized Graph Kernel and Message-Passing
Neural Network},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5414--5424},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01118},
doi = {10.1021/ACS.JCIM.1C01118},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XiangTLS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuPC21,
author = {Liang Xu and
Clyde F. Phelix and
Liao Y. Chen},
title = {Structural Insights into the Human Mitochondrial Pyruvate Carrier
Complexes},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5614--5625},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00879},
doi = {10.1021/ACS.JCIM.1C00879},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XuPC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuRC21,
author = {Mingyuan Xu and
Ting Ran and
Hongming Chen},
title = {De Novo Molecule Design Through the Molecular Generative Model Conditioned
by 3D Information of Protein Binding Sites},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3240--3254},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01494},
doi = {10.1021/ACS.JCIM.0C01494},
timestamp = {Wed, 27 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XuRC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuSLSLTM21,
author = {Jing Xu and
Federica Simonelli and
Xiaoyun Li and
Angelo Spinello and
Sara Laporte and
Vincent Torre and
Alessandra Magistrato},
title = {Molecular Mechanisms of the Blockage of Glioblastoma Motility},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2967--2980},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00279},
doi = {10.1021/ACS.JCIM.1C00279},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XuSLSLTM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuWF21,
author = {Ziqiao Xu and
Orrette R. Wauchope and
Aaron T. Frank},
title = {Navigating Chemical Space by Interfacing Generative Artificial Intelligence
and Molecular Docking},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5589--5600},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00746},
doi = {10.1021/ACS.JCIM.1C00746},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XuWF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuZZ21,
author = {Mingyuan Xu and
Tong Zhu and
John Z. H. Zhang},
title = {Automated Construction of Neural Network Potential Energy Surface:
The Enhanced Self-Organizing Incremental Neural Network Deep Potential
Method},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5425--5437},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01125},
doi = {10.1021/ACS.JCIM.1C01125},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XuZZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YachninMKB21,
author = {Brahm J. Yachnin and
Vikram Khipple Mulligan and
Sagar D. Khare and
Chris Bailey{-}Kellogg},
title = {MHCEpitopeEnergy, a Flexible Rosetta-Based Biotherapeutic Deimmunization
Platform},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {5},
pages = {2368--2382},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00056},
doi = {10.1021/ACS.JCIM.1C00056},
timestamp = {Tue, 15 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YachninMKB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YamauchiO21,
author = {Masataka Yamauchi and
Hisashi Okumura},
title = {Dimerization of {\(\alpha\)}-Synuclein Fragments Studied by Isothermal-Isobaric
Replica-Permutation Molecular Dynamics Simulation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1307--1321},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01056},
doi = {10.1021/ACS.JCIM.0C01056},
timestamp = {Wed, 07 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YamauchiO21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YanagisawaMTS21,
author = {Keisuke Yanagisawa and
Yoshitaka Moriwaki and
Tohru Terada and
Kentaro Shimizu},
title = {{EXPRORER:} Rational Cosolvent Set Construction Method for Cosolvent
Molecular Dynamics Using Large-Scale Computation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2744--2753},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00134},
doi = {10.1021/ACS.JCIM.1C00134},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YanagisawaMTS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YanezBIPRCCT21,
author = {Osvaldo Ya{\~{n}}ez and
Rodrigo B{\'{a}}ez{-}Grez and
Diego Inostroza and
Ricardo Pino{-}Rios and
Walter A. Rabanal{-}Le{\'{o}}n and
Julia Contreras{-}Garcia and
Carlos C{\'{a}}rdenas and
William Tiznado},
title = {Kick-Fukui: {A} Fukui Function-Guided Method for Molecular Structure
Prediction},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3955--3963},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00605},
doi = {10.1021/ACS.JCIM.1C00605},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YanezBIPRCCT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangCWZZL21,
author = {Chunming Yang and
Jie Chen and
Runwen Wang and
Miao Zhang and
Chaoyang Zhang and
Jian Liu},
title = {Density Prediction Models for Energetic Compounds Merely Using Molecular
Topology},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2582--2593},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01393},
doi = {10.1021/ACS.JCIM.0C01393},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangCWZZL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangCXXLSGZ21,
author = {Rong Yang and
Zhenxing Chen and
Fuda Xie and
Mingxiang Xie and
Na Liu and
Ziren Su and
Jiangyong Gu and
Ruizhi Zhao},
title = {(+/-)-Borneol Reverses Mitoxantrone Resistance against P-Glycoprotein},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {252--262},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00892},
doi = {10.1021/ACS.JCIM.0C00892},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangCXXLSGZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangLXZZWX21,
author = {Jingyi Yang and
Xiaoyuan Lin and
Na Xing and
Zhao Zhang and
Haiwei Zhang and
Haibo Wu and
Weiwei Xue},
title = {Structure-Based Discovery of Novel Nonpeptide Inhibitors Targeting
SARS-CoV-2 Mpro},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3917--3926},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00355},
doi = {10.1021/ACS.JCIM.1C00355},
timestamp = {Tue, 26 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangLXZZWX21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangLZZYMLHJZ21,
author = {Zhiwei Yang and
Guoyin Li and
Yizhen Zhao and
Lei Zhang and
Xiaohui Yuan and
Lingjie Meng and
Huadong Liu and
Yong Han and
Lintao Jia and
Shengli Zhang},
title = {Molecular Insights into the Recruiting Between {UCP2} and {DDX5/UBAP2L}
in the Metabolic Plasticity of Non-Small-Cell Lung Cancer},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3978--3987},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00138},
doi = {10.1021/ACS.JCIM.1C00138},
timestamp = {Wed, 15 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YangLZZYMLHJZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangTGSCLSM21,
author = {Zongfan Yang and
Rebecca M. Twidale and
Silvia Gervasoni and
Reynier Suard{\'{\i}}az and
Charlotte K. Colenso and
Eric J. M. Lang and
James Spencer and
Adrian J. Mulholland},
title = {Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {11},
pages = {5658--5672},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01109},
doi = {10.1021/ACS.JCIM.1C01109},
timestamp = {Sat, 25 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YangTGSCLSM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangTWLW21,
author = {Maohua Yang and
Yegen Tang and
Jingwei Weng and
Zhijun Liu and
Wenning Wang},
title = {The Role of Calcium in Regulating the Conformational Dynamics of d-Galactose/d-Glucose-Binding
Protein Revealed by Markov State Model Analysis},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {891--900},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01119},
doi = {10.1021/ACS.JCIM.0C01119},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangTWLW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangZ21,
author = {Chao Yang and
Yingkai Zhang},
title = {Lin{\_}F9: {A} Linear Empirical Scoring Function for Protein-Ligand
Docking},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4630--4644},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00737},
doi = {10.1021/ACS.JCIM.1C00737},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YangZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangZTYX21,
author = {Ying Yang and
Lei Zhang and
Jinying Tian and
Fei Ye and
Zhiyan Xiao},
title = {Integrated Approach to Identify Selective {PTP1B} Inhibitors Targeting
the Allosteric Site},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4720--4732},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00357},
doi = {10.1021/ACS.JCIM.1C00357},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YangZTYX21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YildirimC21,
author = {Batuhan Yildirim and
Jacqueline M. Cole},
title = {Bayesian Particle Instance Segmentation for Electron Microscopy Image
Quantification},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {3},
pages = {1136--1149},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01455},
doi = {10.1021/ACS.JCIM.0C01455},
timestamp = {Fri, 14 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YildirimC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YinHYXW21,
author = {Yueming Yin and
Haifeng Hu and
Zhen Yang and
Huajian Xu and
Jiansheng Wu},
title = {RealVS: Toward Enhancing the Precision of Top Hits in Ligand-Based
Virtual Screening of Drug Leads from Large Compound Databases},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4924--4939},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01021},
doi = {10.1021/ACS.JCIM.1C01021},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YinHYXW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuOLLHZC21,
author = {Tianhao Yu and
Emilia Olsson and
Guoping Lian and
Lei Liu and
Feng Huo and
Xiangping Zhang and
Qiong Cai},
title = {Prediction of the Liquid-Liquid Extraction Properties of Imidazolium-Based
Ionic Liquids for the Extraction of Aromatics from Aliphatics},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {7},
pages = {3376--3385},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00212},
doi = {10.1021/ACS.JCIM.1C00212},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YuOLLHZC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuSH21,
author = {Pingshi Yu and
Alistair J. Sterling and
Jotun Hein},
title = {A Novel Automated Screening Method for Combinatorially Generated Small
Molecules},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1637--1646},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01462},
doi = {10.1021/ACS.JCIM.0C01462},
timestamp = {Mon, 17 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YuSH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuanZMW21,
author = {Xinghang Yuan and
Di Zhang and
Shengjun Mao and
Qiantao Wang},
title = {Filling the Gap in Understanding the Mechanism of {GABAAR} and Propofol
Using Computational Approaches},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1889--1901},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01290},
doi = {10.1021/ACS.JCIM.0C01290},
timestamp = {Wed, 01 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YuanZMW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuyamaK21,
author = {Shunsuke Yuyama and
Hiromasa Kaneko},
title = {Correlation between the Metal and Organic Components, Structure Property,
and Gas-Adsorption Capacity of Metal-Organic Frameworks},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5785--5792},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01205},
doi = {10.1021/ACS.JCIM.1C01205},
timestamp = {Fri, 21 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YuyamaK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZabolotnaLHMVV21,
author = {Yuliana Zabolotna and
Arkadii I. Lin and
Dragos Horvath and
Gilles Marcou and
Dmitriy M. Volochnyuk and
Alexandre Varnek},
title = {Chemography: Searching for Hidden Treasures},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {179--188},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00936},
doi = {10.1021/ACS.JCIM.0C00936},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZabolotnaLHMVV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZankovMNNBVPM21,
author = {Dmitry V. Zankov and
Mariia Matveieva and
Aleksandra V. Nikonenko and
Ramil I. Nugmanov and
Igor I. Baskin and
Alexandre Varnek and
Pavel G. Polishchuk and
Timur I. Madzhidov},
title = {{QSAR} Modeling Based on Conformation Ensembles Using a Multi-Instance
Learning Approach},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {10},
pages = {4913--4923},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00692},
doi = {10.1021/ACS.JCIM.1C00692},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZankovMNNBVPM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZarneckaLMHCEDG21,
author = {Joanna M. Zarnecka and
Iva Lukac and
Stephen J. Messham and
Alhusein Hussin and
Francesco Coppola and
Steven J. Enoch and
Alexander G. Dossetter and
Edward J. Griffen and
Andrew G. Leach},
title = {Mapping Ligand-Shape Space for Protein-Ligand Systems: Distinguishing
Key-in-Lock and Hand-in-Glove Proteins},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1859--1874},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00089},
doi = {10.1021/ACS.JCIM.1C00089},
timestamp = {Tue, 16 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZarneckaLMHCEDG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZavitsanouTPACD21,
author = {Stamatia Zavitsanou and
Alexandros Tsengenes and
Michail Papadourakis and
Giorgio Amendola and
Alexios Chatzigoulas and
Dimitris Dellis and
Sandro Cosconati and
Zoe Cournia},
title = {FEPrepare: {A} Web-Based Tool for Automating the Setup of Relative
Binding Free Energy Calculations},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4131--4138},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00215},
doi = {10.1021/ACS.JCIM.1C00215},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZavitsanouTPACD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZevRSTGM21,
author = {Shani Zev and
Keren Raz and
Renana Schwartz and
Reem Tarabeh and
Prashant Kumar Gupta and
Dan T. Major},
title = {Benchmarking the Ability of Common Docking Programs to Correctly Reproduce
and Score Binding Modes in SARS-CoV-2 Protease Mpro},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2957--2966},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00263},
doi = {10.1021/ACS.JCIM.1C00263},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZevRSTGM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Zhang0PZ21,
author = {Yongguang Zhang and
Yang Jiang and
Jiarong Peng and
Haiyang Zhang},
title = {Rational Design of Nonbonded Point Charge Models for Divalent Metal
Cations with Lennard-Jones 12-6 Potential},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {4031--4044},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00580},
doi = {10.1021/ACS.JCIM.1C00580},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Zhang0PZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Zhang21,
author = {Liqun Zhang},
title = {Interaction of Human {\(\beta\)} Defensin Type 3 (hBD-3) with Different
PIP2-Containing Membranes, a Molecular Dynamics Simulation Study},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4670--4686},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00805},
doi = {10.1021/ACS.JCIM.1C00805},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Zhang21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangAAFLMF21,
author = {Kexin Zhang and
Kyrillos Abdallah and
Pujan Ajmera and
Kyle Finos and
Andrew Looka and
Joseph Mekhael and
Aaron T. Frank},
title = {CS-Annotate: {A} Tool for Using {NMR} Chemical Shifts to Annotate
{RNA} Structure},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1545--1549},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00006},
doi = {10.1021/ACS.JCIM.1C00006},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangAAFLMF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangJQZ21,
author = {Yongguang Zhang and
Yang Jiang and
Yejie Qiu and
Haiyang Zhang},
title = {Rational Design of Nonbonded Point Charge Models for Highly Charged
Metal Cations with Lennard-Jones 12-6 Potential},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4613--4629},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00723},
doi = {10.1021/ACS.JCIM.1C00723},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangJQZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangKGLLYI21,
author = {Han Zhang and
Seonghoon Kim and
Timothy J. Giese and
Tai{-}Sung Lee and
Jumin Lee and
Darrin M. York and
Wonpil Im},
title = {{CHARMM-GUI} Free Energy Calculator for Practical Ligand Binding Free
Energy Simulations with {AMBER}},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4145--4151},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00747},
doi = {10.1021/ACS.JCIM.1C00747},
timestamp = {Wed, 04 Jan 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangKGLLYI21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangMEC21,
author = {Jie Zhang and
Roc{\'{\i}}o Mercado and
Ola Engkvist and
Hongming Chen},
title = {Comparative Study of Deep Generative Models on Chemical Space Coverage},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2572--2581},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01328},
doi = {10.1021/ACS.JCIM.0C01328},
timestamp = {Fri, 16 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangMEC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangNS21,
author = {Jin Zhang and
Ulf Norinder and
Fredrik Svensson},
title = {Deep Learning-Based Conformal Prediction of Toxicity},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2648--2657},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00208},
doi = {10.1021/ACS.JCIM.1C00208},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangNS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangYLGHS21,
author = {Ju Zhang and
Jialin Yu and
Dan Lin and
Xinyun Guo and
Huan He and
Shaoping Shi},
title = {DeepCLA: {A} Hybrid Deep Learning Approach for the Identification
of Clathrin},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {1},
pages = {516--524},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c00979},
doi = {10.1021/ACS.JCIM.0C00979},
timestamp = {Tue, 22 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangYLGHS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhaoIS21,
author = {Qiyuan Zhao and
Nicolae C. Iovanac and
Brett M. Savoie},
title = {Transferable Ring Corrections for Predicting Enthalpy of Formation
of Cyclic Compounds},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {6},
pages = {2798--2805},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00367},
doi = {10.1021/ACS.JCIM.1C00367},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhaoIS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhaoMZGWLMLYD21,
author = {Jun Zhao and
Qinhai Ma and
Baoyue Zhang and
Pengfei Guo and
Zhe Wang and
Yi Liu and
Minsi Meng and
Ailin Liu and
Zifeng Yang and
Guanhua Du},
title = {Exploration of SARS-CoV-2 3CLpro Inhibitors by Virtual Screening Methods,
{FRET} Detection, and {CPE} Assay},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {12},
pages = {5763--5773},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c01089},
doi = {10.1021/ACS.JCIM.1C01089},
timestamp = {Fri, 14 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhaoMZGWLMLYD21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhaoSTL21,
author = {Shiji Zhao and
Andrew J. Schaub and
Shiou{-}Chuan Tsai and
Ray Luo},
title = {Development of a Pantetheine Force Field Library for Molecular Modeling},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {2},
pages = {856--868},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01384},
doi = {10.1021/ACS.JCIM.0C01384},
timestamp = {Mon, 24 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhaoSTL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhengZWLHLLRT21,
author = {Lulu Zheng and
Bin Zhu and
Zengrui Wu and
Fang Liang and
Minghuang Hong and
Guixia Liu and
Weihua Li and
Guobin Ren and
Yun Tang},
title = {{SMINBR:} An Integrated Network and Chemoinformatics Tool Specialized
for Prediction of Two-Component Crystal Formation},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {9},
pages = {4290--4302},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00601},
doi = {10.1021/ACS.JCIM.1C00601},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhengZWLHLLRT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouCS21,
author = {Hongyi Zhou and
Hongnan Cao and
Jeffrey Skolnick},
title = {{FRAGSITE:} {A} Fragment-Based Approach for Virtual Ligand Screening},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {2074--2089},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01160},
doi = {10.1021/ACS.JCIM.0C01160},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouCS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouLWMSWCWW21,
author = {Peng Zhou and
Qian Liu and
Ting Wu and
Qingqing Miao and
Shuyong Shang and
Heyi Wang and
Zheng Chen and
Shaozhou Wang and
Heyan Wang},
title = {Systematic Comparison and Comprehensive Evaluation of 80 Amino Acid
Descriptors in Peptide {QSAR} Modeling},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {4},
pages = {1718--1731},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.0c01370},
doi = {10.1021/ACS.JCIM.0C01370},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouLWMSWCWW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouNMAK21,
author = {Xiaochi Zhou and
Daniel Nurkowski and
Sebastian Mosbach and
Jethro Akroyd and
Markus Kraft},
title = {Question Answering System for Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {3868--3880},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00275},
doi = {10.1021/ACS.JCIM.1C00275},
timestamp = {Thu, 16 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouNMAK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZsidoBSH21,
author = {Bal{\'{a}}zs Zolt{\'{a}}n Zsid{\'{o}} and
Rita B{\"{o}}rzsei and
Viktor Sz{\'{e}}l and
Csaba Het{\'{e}}nyi},
title = {Determination of Ligand Binding Modes in Hydrated Viral Ion Channels
to Foster Drug Design and Repositioning},
journal = {J. Chem. Inf. Model.},
volume = {61},
number = {8},
pages = {4011--4022},
year = {2021},
url = {https://doi.org/10.1021/acs.jcim.1c00488},
doi = {10.1021/ACS.JCIM.1C00488},
timestamp = {Sat, 13 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZsidoBSH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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