Sathesh Bhat - researchr alias

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Viewing Publication 1 - 8 from 8

2024

AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 InhibitorsPieter 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. jcisd, 64(19):7513-7524, 2024. [doi]

2023

FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active LearningCesar de Oliveira, Karl Leswing, Shulu Feng, René Kanters, Robert Abel, Sathesh Bhat. jcisd, 63(17):5592-5603, September 2023. [doi]

2022

De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of d-Amino Acid Oxidase InhibitorsPieter 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. jcisd, 62(8):1905-1915, 2022. [doi]

2020

Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and OptimizationPhani Ghanakota, Pieter H. Bos, Kyle D. Konze, Joshua Staker, Gabriel Marques, Kyle Marshall, Karl Leswing, Robert Abel, Sathesh Bhat. jcisd, 60(9):4311-4325, 2020. [doi]

2019

Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 InhibitorsKyle D. Konze, Pieter H. Bos, Markus K. Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat. jcisd, 59(9):3782-3793, 2019. [doi]

2012

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 glideMatthew P. Repasky, Robert B. Murphy, Jay L. Banks, Jeremy R. Greenwood, Ivan Tubert-Brohman, Sathesh Bhat, Richard A. Friesner. jcamd, 26(6):787-799, 2012. [doi]

2007

Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities, 1. Exploring the Parameter SpaceMarwen 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. jcisd, 47(1):122-133, 2007. [doi]

2006

Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sitesSathesh Bhat, Traian Sulea, Enrico O. Purisima. jcc, 27(16):1899-1907, 2006. [doi]

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