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Journal of Chemical Information and Modeling|March 4, 2020
A Supervised Molecular Dynamics Approach to Unbiased Ligand-Protein UnbindingGiuseppe Deganutti, Stefano Moro, Christopher A ReynoldsJournal of Chemical Information and Modeling|March 6, 2020
A Grid Map Based Approach to Identify Nonobvious Ligand Design Opportunities in 3D Protein Structure EnsemblesPhilipp S Schmalhorst, Andreas BergnerJournal of Chemical Information and Modeling|January 23, 2019
Machine Learning Consensus To Predict the Binding to the Androgen Receptor within the CoMPARA ProjectFrancesca Grisoni, Viviana Consonni, Davide BallabioJournal of Chemical Information and Modeling|November 27, 2019
ROBOKOP KG and KGB: Integrated Knowledge Graphs from Federated SourcesChris Bizon, Steven Cox, James Balhoff, et al.Journal of Chemical Information and Modeling|November 28, 2019
Density Functional Theory Transition-State Modeling for the Prediction of Ames Mutagenicity in 1,4 Michael AcceptorsPiers A Townsend, Matthew N GraysonJournal of Chemical Information and Modeling|December 3, 2019
Feature Selection for Polymer Informatics: Evaluating Scalability and Robustness of the FS4RVDD Algorithm Using Synthetic Polydisperse Data SetsFiorella Cravero, Santiago A Schustik, M Jimena Martínez, et al.Journal of Chemical Information and Modeling|December 3, 2019
Mechanism of Uncoupled Carbocyclization and Epimerization Catalyzed by Two Non-Heme Iron/α-Ketoglutarate Dependent EnzymesHong Li, Wenyou Zhu, Yongjun LiuJournal of Chemical Information and Modeling|December 5, 2018
Converging a Knowledge-Based Scoring Function: DrugScore2018Jonas Dittrich, Denis Schmidt, Christopher Pfleger, et al.Journal of Chemical Information and Modeling|January 24, 2019
Identifying Structure-Property Relationships through SMILES Syntax Analysis with Self-Attention MechanismShuangjia Zheng, Xin Yan, Yuedong Yang, et al.Journal of Chemical Information and Modeling|February 12, 2019
OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order- n Algorithm in LAMMPSSeyed Hossein Jamali, Ludger Wolff, Tim M Becker, et al.Pageof 909