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Journal of Chemical Information and Modeling|May 6, 2021
Discovery of Natural Products Targeting NQO1 via an Approach Combining Network-Based Inference and Identification of Privileged SubstructuresZengrui Wu, Qiaohui Wang, Hongbin Yang, et al.Journal of Chemical Information and Modeling|June 25, 2020
cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest CharacterizationTom A Young, Razvan Gheorghe, Fernanda DuarteJournal of Chemical Information and Modeling|June 10, 2015
MOARF, an Integrated Workflow for Multiobjective Optimization: Implementation, Synthesis, and Biological EvaluationNicholas C Firth, Butrus Atrash, Nathan Brown, et al.Journal of Chemical Information and Modeling|May 21, 2015
Using Hierarchical Virtual Screening To Combat Drug Resistance of the HIV-1 ProteaseNan Li, Richard I Ainsworth, Bo Ding, et al.Journal of Chemical Information and Modeling|May 23, 2015
Three Homology Models of PAR2 Derived from Different Templates: Application to Antagonist DiscoverySamuel R Perry, Weijun Xu, Anna Wirija, et al.Journal of Chemical Information and Modeling|July 2, 2015
Higher-Affinity Agonists of 5-HT1AR Discovered through Tuning the Binding-Site FlexibilityPeng Lian, LinLang Li, Chuanrong Geng, et al.Journal of Chemical Information and Modeling|May 19, 2020
Prediction and Optimization of NaV1.7 Sodium Channel Inhibitors Based on Machine Learning and Simulated AnnealingWeikaixin Kong, Xinyu Tu, Weiran Huang, et al.Journal of Chemical Information and Modeling|June 10, 2020
cando.py: Open Source Software for Predictive Bioanalytics of Large Scale Drug-Protein-Disease DataWilliam Mangione, Zackary Falls, Gaurav Chopra, et al.Journal of Chemical Information and Modeling|May 7, 2020
Automated Identification of Chemical Series: Classifying like a Medicinal ChemistFranziska Kruger, Nikolas Fechner, Nikolaus StieflJournal of Chemical Information and Modeling|April 30, 2020
Catalytic Site pKa Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD SimulationsFlorian Hofer, Johannes Kraml, Ursula Kahler, et al.Pageof 909