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Journal of Chemical Information and Modeling|August 19, 2022
Binding Models of Aβ42 Peptide with Membranes Explored by Molecular SimulationsKe Wang, Xueguang Shao, Wensheng CaiJournal of Chemical Information and Modeling|August 12, 2022
Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity PredictionsDuván González, Luis Macaya, Carlos Castillo-Orellana, et al.Journal of Chemical Information and Modeling|August 12, 2022
Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease Mpro and Papain-like Protease PLpro of SARS-CoV-2Lucianna H Santos, Thales Kronenberger, Renata G Almeida, et al.Journal of Chemical Information and Modeling|November 7, 2022
Do Go Chasing Waterfalls: Enoyl Reductase (FabI) in Complex with Inhibitors Stabilizes the Tetrameric Structure and Opens Water ChannelsVinicius Gonçalves Maltarollo, Ekaterina Shevchenko, Igor Daniel de Miranda Lima, et al.Journal of Chemical Information and Modeling|August 16, 2022
Investigation of a Data Split Strategy Involving the Time Axis in Adverse Event Prediction Using Machine LearningKatsuhisa Morita, Tadahaya Mizuno, Hiroyuki KusuharaJournal of Chemical Information and Modeling|May 14, 2020
Estimating the Effect of Single-Point Mutations on Protein Thermodynamic Stability and Analyzing the Mutation Landscape of the p53 ProteinAnupam Banerjee, Pralay MitraJournal of Chemical Information and Modeling|May 14, 2020
Prediction of the Favorable Hydration Sites in a Protein Binding Pocket and Its Application to Scoring Function FormulationYan Li, Yingduo Gao, M Katharine Holloway, et al.Journal of Chemical Information and Modeling|May 15, 2020
Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based MethodBishnu Thapa, Jon Erickson, Krishnan RaghavachariJournal of Chemical Information and Modeling|April 14, 2020
Context Aware Data-Driven Retrosynthetic AnalysisChristos A Nicolaou, Ian A Watson, Mark LeMasters, et al.Journal of Chemical Information and Modeling|April 14, 2020
LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual ScreeningViet-Khoa Tran-Nguyen, Célien Jacquemard, Didier RognanPageof 909