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Journal of Chemical Information and Modeling|January 11, 2017
Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics SimulationsMarcus Wieder, Arthur Garon, Ugo Perricone, et al.Journal of Chemical Information and Modeling|March 28, 2017
Targeting Self-Binding Peptides as a Novel Strategy To Regulate Protein Activity and Function: A Case Study on the Proto-oncogene Tyrosine Protein Kinase c-SrcZhengya Bai, Shasha Hou, Shilei Zhang, et al.Journal of Chemical Information and Modeling|April 12, 2017
Protein Loop Structure Prediction Using Conformational Space AnnealingSeungryong Heo, Juyong Lee, Keehyoung Joo, et al.Journal of Chemical Information and Modeling|April 14, 2017
Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD SimulationsÉrica C M Nascimento, Mónica Oliva, Katarzyna Świderek, et al.Journal of Chemical Information and Modeling|December 20, 2021
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal ChemistryYuliana Zabolotna, Dmitriy M Volochnyuk, Sergey V Ryabukhin, et al.Journal of Chemical Information and Modeling|November 10, 2021
TargetTox: A Feature Selection Pipeline for Identifying Predictive Targets Associated with Drug ToxicityYun Hao, Jason H MooreJournal of Chemical Information and Modeling|November 10, 2021
Mechanism-Based and Computational-Driven Covalent Drug DesignYun Lyna LuoJournal of Chemical Information and Modeling|November 5, 2021
AroCageDB: A Web-Based Resource for Aromatic Cage Binding Sites and Their Intrinsic LigandsJianyu Li, Aurélien F A Moumbock, Ammar Qaseem, et al.Journal of Chemical Information and Modeling|November 29, 2021
Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot SpotsCallum J Dickson, Viktor Hornak, Jose S DucaJournal of Chemical Information and Modeling|November 29, 2021
CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical DataTimur Gimadiev, Ramil Nugmanov, Aigul Khakimova, et al.Pageof 909