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Journal of Chemical Information and Modeling|January 26, 2021
Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational DynamicsHanne S Antila, Tiago M Ferreira, O H Samuli Ollila, et al.Journal of Chemical Information and Modeling|January 26, 2021
Equally Weighted Multiscale Elastic Network Model and Its Comparison with Traditional and Parameter-Free ModelsWeikang Gong, Yang Liu, Yanpeng Zhao, et al.Journal of Chemical Information and Modeling|January 27, 2021
Machine Learning Models to Predict Inhibition of the Bile Salt Export PumpKevin S McLoughlin, Claire G Jeong, Thomas D Sweitzer, et al.Journal of Chemical Information and Modeling|February 22, 2021
Generative Algorithm for Molecular Graphs Uncovers Products of Oil OxidationYuliia Orlova, Alessa A Gambardella, Ivan Kryven, et al.Journal of Chemical Information and Modeling|February 11, 2021
Efficient In Silico Saturation Mutagenesis of a Member of the Caspase Protease FamilyChristoph Öhlknecht, Sonja Katz, Christina Kröß, et al.Journal of Chemical Information and Modeling|February 26, 2021
Transmembrane Protein Docking with JabberDockLucas S P Rudden, Matteo T DegiacomiJournal of Chemical Information and Modeling|February 25, 2021
Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance AssessmentJosé Jiménez-Luna, Miha Skalic, Nils Weskamp, et al.Journal of Chemical Information and Modeling|February 8, 2017
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio DataFederico Zahariev, Nuwan De Silva, Mark S Gordon, et al.Journal of Chemical Information and Modeling|March 29, 2017
Integrating Drug's Mode of Action into Quantitative Structure-Activity Relationships for Improved Prediction of Drug-Induced Liver InjuryLeihong Wu, Zhichao Liu, Scott Auerbach, et al.Journal of Chemical Information and Modeling|March 31, 2017
Structural and Sequence Similarity Makes a Significant Impact on Machine-Learning-Based Scoring Functions for Protein-Ligand InteractionsYang Li, Jianyi YangPageof 909