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Journal Articles
- 2024
[j8]Pieter H. Bos, Fabio Ranalli, Emelie Flood, Shawn Watts, Daigo Inoyama, Jennifer L. Knight, Anthony J. Clark, Andrew Placzeck, Jiashi Wang, Aleksey I. Gerasyuto, Sarah Silvergleid, Wu Yin, Shaoxian Sun, Robert Abel, Sathesh Bhat:
AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors. J. Chem. Inf. Model. 64(19): 7513-7524 (2024)- 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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