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

Por Jain, Ajay N.
Publicado em 2009

QMOD: Physically Meaningful QSAR

Por Jain, Ajay N.
Publicado em 2010

Recommendations for evaluation of computational methods

Por Jain, Ajay N., Nicholls, Anthony
Publicado em 2008

Surflex-Dock: Docking Benchmarks and Real-World Application

Por Spitzer, Russell, Jain, Ajay N.
Publicado em 2012

Accurate and Interpretable Computational Modeling of Chemical Mutagenicity

Por Langham, James J., Jain, Ajay N.
Publicado em 2008

Customizing Scoring Functions for Docking

Por Pham, Tuan A., Jain, Ajay N.
Publicado em 2008

Does Your Model Weigh the Same as a Duck?

Por Jain, Ajay N., Cleves, Ann E.
Publicado em 2011

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

Por Cleves, Ann E., Jain, Ajay N.
Publicado no J Comput Aided Mol Des (2014)

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

Por Cleves, Ann E., Jain, Ajay N.
Publicado no J Comput Aided Mol Des (2015)

Extrapolative prediction using physically-based QSAR

Por Cleves, Ann E., Jain, Ajay N.
Publicado no J Comput Aided Mol Des (2016)

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

Por Cleves, Ann E., Jain, Ajay N.
Publicado no J Comput Aided Mol Des (2017)

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

Por Cleves, Ann E., Jain, Ajay N.
Publicado no J Comput Aided Mol Des (2018)

Surflex-QMOD: physically meaningful QSAR

Por Steudle, Alexander, Varela, Rocco, Jain, Ajay N
Publicado em 2014

Surface-Based Protein Binding Pocket Similarity

Por Spitzer, Russell, Cleves, Ann E., Jain, Ajay N.
Publicado em 2011

Chemical Structural Novelty: On-Targets and Off-Targets

Por Yera, Emmanuel R., Cleves, Ann. E., Jain, Ajay N.
Publicado em 2011

PREDICTION OF OFF-TARGET DRUG EFFECTS THROUGH DATA FUSION

Por Yera, Emmanuel R., Cleves, Ann E., Jain, Ajay N.
Publicado em 2014

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

Por Cleves, Ann E., Johnson, Stephen R., Jain, Ajay N.
Publicado no J Comput Aided Mol Des (2019)

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

Por Varela, Rocco, Cleves, Ann E., Spitzer, Russell, Jain, Ajay N.
Publicado em 2013

Protein Function Annotation By Local Binding Site Surface Similarity

Por Spitzer, Russell, Cleves, Ann E., Varela, Rocco, Jain, Ajay N.
Publicado em 2013

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

Por Varela, Rocco, Walters, W. Patrick, Goldman, Brian B., Jain, Ajay N.
Publicado em 2012