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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 = {Wed, 12 Jun 2024 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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