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Journal Articles
- 2023
[j7]Cesar de Oliveira
, Karl Leswing, Shulu Feng, René Kanters, Robert Abel, Sathesh Bhat:
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning. J. Chem. Inf. Model. 63(17): 5592-5603 (2023)- 2022
- [j6]Pieter H. Bos, Evelyne M. Houang, Fabio Ranalli, Abba E. Leffler, Nicholas A. Boyles, Volker A. Eyrich, Yuval Luria, Dana Katz, Haifeng Tang, Robert Abel, Sathesh Bhat:
AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of d-Amino Acid Oxidase Inhibitors. J. Chem. Inf. Model. 62(8): 1905-1915 (2022) - 2020
- [j5]Phani Ghanakota, Pieter H. Bos, Kyle D. Konze, Joshua Staker, Gabriel Marques, Kyle Marshall, Karl Leswing, Robert Abel, Sathesh Bhat:
Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization. J. Chem. Inf. Model. 60(9): 4311-4325 (2020) - 2019
- [j4]Kyle D. Konze, Pieter H. Bos, Markus K. Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat:
Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors. J. Chem. Inf. Model. 59(9): 3782-3793 (2019) - 2012
- [j3]Matthew P. Repasky, Robert B. Murphy, Jay L. Banks, Jeremy R. Greenwood, Ivan Tubert-Brohman, Sathesh Bhat, Richard A. Friesner:
Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide. J. Comput. Aided Mol. Des. 26(6): 787-799 (2012) - 2007
- [j2]Marwen Naïm, Sathesh Bhat, Kathryn N. Rankin, Sheldon Dennis, Shafinaz F. Chowdhury, Imran Siddiqi, Piotr Drabik, Traian Sulea, Christopher I. Bayly, Araz Jakalian, Enrico O. Purisima:
Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities, 1. Exploring the Parameter Space. J. Chem. Inf. Model. 47(1): 122-133 (2007) - 2006
- [j1]Sathesh Bhat, Traian Sulea, Enrico O. Purisima:
Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sites. J. Comput. Chem. 27(16): 1899-1907 (2006)
Coauthor Index
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