Effects of Protein Conformation in Docking: Improved Pose Prediction through Protein Pocket Adaptation

由 Jain, Ajay N.
出版 2009

QMOD: Physically Meaningful QSAR

由 Jain, Ajay N.
出版 2010

Recommendations for evaluation of computational methods

由 Jain, Ajay N., Nicholls, Anthony
出版 2008

Surflex-Dock: Docking Benchmarks and Real-World Application

由 Spitzer, Russell, Jain, Ajay N.
出版 2012

Accurate and Interpretable Computational Modeling of Chemical Mutagenicity

由 Langham, James J., Jain, Ajay N.
出版 2008

Customizing Scoring Functions for Docking

由 Pham, Tuan A., Jain, Ajay N.
出版 2008

Does Your Model Weigh the Same as a Duck?

由 Jain, Ajay N., Cleves, Ann E.
出版 2011

Chemical and protein structural basis for biological crosstalk between PPARα and COX enzymes

由 Cleves, Ann E., Jain, Ajay N.
發表在 J Comput Aided Mol Des (2014)

Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock

由 Cleves, Ann E., Jain, Ajay N.
發表在 J Comput Aided Mol Des (2015)

Extrapolative prediction using physically-based QSAR

由 Cleves, Ann E., Jain, Ajay N.
發表在 J Comput Aided Mol Des (2016)

ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs

由 Cleves, Ann E., Jain, Ajay N.
發表在 J Comput Aided Mol Des (2017)

Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose

由 Cleves, Ann E., Jain, Ajay N.
發表在 J Comput Aided Mol Des (2018)

Surflex-QMOD: physically meaningful QSAR

由 Steudle, Alexander, Varela, Rocco, Jain, Ajay N
出版 2014

Surface-Based Protein Binding Pocket Similarity

由 Spitzer, Russell, Cleves, Ann E., Jain, Ajay N.
出版 2011

Chemical Structural Novelty: On-Targets and Off-Targets

由 Yera, Emmanuel R., Cleves, Ann. E., Jain, Ajay N.
出版 2011

PREDICTION OF OFF-TARGET DRUG EFFECTS THROUGH DATA FUSION

由 Yera, Emmanuel R., Cleves, Ann E., Jain, Ajay N.
出版 2014

Electrostatic-field and surface-shape similarity for virtual screening and pose prediction

由 Cleves, Ann E., Johnson, Stephen R., Jain, Ajay N.
發表在 J Comput Aided Mol Des (2019)

A structure-guided approach for protein pocket modeling and affinity prediction

由 Varela, Rocco, Cleves, Ann E., Spitzer, Russell, Jain, Ajay N.
出版 2013

Protein Function Annotation By Local Binding Site Surface Similarity

由 Spitzer, Russell, Cleves, Ann E., Varela, Rocco, Jain, Ajay N.
出版 2013

Iterative Refinement of a Binding Pocket Model: Active Computational Steering of Lead Optimization

由 Varela, Rocco, Walters, W. Patrick, Goldman, Brian B., Jain, Ajay N.
出版 2012