Recommendations for evaluation of computational methods

por Jain, Ajay N., Nicholls, Anthony
Publicado 2008

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

por Cleves, Ann E., Jain, Ajay N.
Publicado 2014

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

por Cleves, Ann E., Jain, Ajay N.
Publicado 2015

Extrapolative prediction using physically-based QSAR

por Cleves, Ann E., Jain, Ajay N.
Publicado 2016

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

por Cleves, Ann E., Jain, Ajay N.
Publicado 2017

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

por Cleves, Ann E., Jain, Ajay N.
Publicado 2018

Surflex-QMOD: physically meaningful QSAR

por Steudle, Alexander, Varela, Rocco, Jain, Ajay N
Publicado 2014

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

por Cleves, Ann E., Johnson, Stephen R., Jain, Ajay N.
Publicado 2019

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

por Varela, Rocco, Cleves, Ann E., Spitzer, Russell, Jain, Ajay N.
Publicado 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 2012

A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles

por Jain, Ajay N., Brueckner, Alexander C., Cleves, Ann E., Reibarkh, Mikhail, Sherer, Edward C.
Publicado 2023

Magellan: A Web Based System for the Integrated Analysis of Heterogeneous Biological Data and Annotations; Application to DNA Copy Number and Expression Data in Ovarian Cancer

por Kingsley, Chris B., Kuo, Wen-Lin, Polikoff, Daniel, Berchuck, Andy, Gray, Joe W., Jain, Ajay N.
Publicado 2007

Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design

por Jain, Ajay N., Brueckner, Alexander C., Jorge, Christine, Cleves, Ann E., Khandelwal, Purnima, Cortes, Janet Caceres, Mueller, Luciano
Publicado 2023

Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen

por Jain, Ajay N., Cleves, Ann E., Gao, Qi, Wang, Xiao, Liu, Yizhou, Sherer, Edward C., Reibarkh, Mikhail Y.
Publicado 2019

Unmasking the True Identity of Rapamycin’s Minor Conformer

por Crull, Emily B., Jain, Ajay N., Hawkins, Paul C. D., Cleves, Ann E., Graziani, Edmund I., Williamson, R. Thomas
Publicado 2023

Molecular Shape and Medicinal Chemistry: A Perspective

por Nicholls, Anthony, McGaughey, Georgia B., Sheridan, Robert P., Good, Andrew C., Warren, Gregory, Mathieu, Magali, Muchmore, Steven W., Brown, Scott P., Grant, J. Andrew, Haigh, James A., Nevins, Neysa, Jain, Ajay N., Kelley, Brian
Publicado 2010

Breast tumor copy number aberration phenotypes and genomic instability

por Fridlyand, Jane, Snijders, Antoine M, Ylstra, Bauke, Li, Hua, Olshen, Adam, Segraves, Richard, Dairkee, Shanaz, Tokuyasu, Taku, Ljung, Britt Marie, Jain, Ajay N, McLennan, Jane, Ziegler, John, Chin, Koei, Devries, Sandy, Feiler, Heidi, Gray, Joe W, Waldman, Frederic, Pinkel, Daniel, Albertson, Donna G
Publicado 2006