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Journal of Computer-Aided Molecular Design|October 26, 2019
Electrostatic-field and surface-shape similarity for virtual screening and pose predictionAnn E Cleves, Stephen R Johnson, Ajay N JainJournal of Chemical Information and Modeling|December 10, 2021
Synergy and Complementarity between Focused Machine Learning and Physics-Based Simulation in Affinity PredictionAnn E Cleves, Stephen R Johnson, Ajay N JainJournal of Computer-Aided Molecular Design|December 22, 2011
Does your model weigh the same as a duck?Ajay N Jain, Ann E ClevesJournal of Computer-Aided Molecular Design|May 6, 2015
Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-DockAnn E Cleves, Ajay N JainJournal of Computer-Aided Molecular Design|March 15, 2017
ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugsAnn E Cleves, Ajay N JainJournal of Computer-Aided Molecular Design|February 11, 2016
Extrapolative prediction using physically-based QSARAnn E Cleves, Ajay N JainJournal of Computer-Aided Molecular Design|June 24, 2018
Quantitative surface field analysis: learning causal models to predict ligand binding affinity and poseAnn E Cleves, Ajay N JainJournal of Computer-Aided Molecular Design|December 13, 2007
Effects of inductive bias on computational evaluations of ligand-based modeling and on drug discoveryAnn E Cleves, Ajay N JainJournal of Medicinal Chemistry|May 12, 2006
Robust ligand-based modeling of the biological targets of known drugsAnn E Cleves, Ajay N JainJournal of Chemical Information and Modeling|April 10, 2020
Structure- and Ligand-Based Virtual Screening on DUD-E<sup>+</sup>: Performance Dependence on Approximations to the Binding PocketAnn E Cleves, Ajay N JainPageof 10