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Journal of Chemical Information and Modeling|December 21, 2018
Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?Iuri Casciuc, Yuliana Zabolotna, Dragos Horvath, et al.Journal of Chemical Information and Modeling|March 1, 2018
Development of a Reverse Phase HPLC Retention Index Model for Nontargeted Metabolomics Using Synthetic CompoundsL Mark Hall, Dennis W Hill, Kelly Bugden, et al.Journal of Chemical Information and Modeling|March 1, 2018
Shedding Light on Important Waters for Drug Design: Simulations versus Grid-Based MethodsDenis Bucher, Pieter Stouten, Nicolas TriballeauJournal of Chemical Information and Modeling|September 28, 2013
Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water moleculesKamran Haider, David J HugginsJournal of Chemical Information and Modeling|December 21, 2013
Design of a rotamer library for coarse-grained models in protein-folding simulationsMaría Larriva, Antonio ReyJournal of Chemical Information and Modeling|January 3, 2022
PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural NetworksAlejandro Varela-Rial, Iain Maryanow, Maciej Majewski, et al.Journal of Chemical Information and Modeling|January 6, 2022
Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer MethodSolmaz Azimi, Sheenam Khuttan, Joe Z Wu, et al.Journal of Chemical Information and Modeling|March 16, 2021
Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein-Ligand Binding Affinity PredictionJunJie Wee, Kelin XiaJournal of Chemical Information and Modeling|March 17, 2021
Uncertainty Quantification and Sensitivity Analysis of Partial Charges on Macroscopic Solvent Properties in Molecular Dynamics Simulations with a Machine Learning ModelJames S Peerless, Albert L Kwansa, Branden S Hawkins, et al.Journal of Chemical Information and Modeling|March 17, 2021
Meta Learning for Low-Resource Molecular OptimizationJiahao Wang, Shuangjia Zheng, Jianwen Chen, et al.Pageof 909