Výsledky vyhledávání - "Sathesh, Bhat"

FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols using Active Learning

Autor: Cesar de Oliveira, Karl Leswing, Shulu Feng, Rene Kanters, Robert Abel, Sathesh Bhat

Significant improvements have been made in the past decade to methods that rapidly and accurately predict binding affinity through free energy perturbation (FEP) calculations. This has been driven by recent advances in small molecule force fields and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0e5494f78ffc4069da81000b331e6583
https://doi.org/10.26434/chemrxiv-2023-vv5cq

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From computer-aided drug discovery to computer-driven drug discovery

Autor: Sathesh Bhat, Leah L. Frye, Karen Akinsanya, Robert Abel

Publikováno v: Drug Discovery Today: Technologies. 39:111-117

Computational chemistry and structure-based design have traditionally been viewed as a subset of tools that could aid acceleration of the drug discovery process, but were not commonly regarded as a driving force in small molecule drug discovery. In t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7af5600222f4a6d2b0d683334b0337e
https://doi.org/10.1016/j.ddtec.2021.08.001

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AutoDesigner, a

Autor: 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

Publikováno v: Journal of chemical information and modeling. 62(8)

The lead optimization stage of a drug discovery program generally involves the design, synthesis, and assaying of hundreds to thousands of compounds. The design phase is usually carried out via traditional medicinal chemistry approaches and/or struct

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::811661abdc40d502e2fe41699c616932
https://pubmed.ncbi.nlm.nih.gov/35417149

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Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

Autor: Karl Leswing, Joshua Staker, Pieter H. Bos, Kyle Marshall, Sathesh Bhat, Phani Ghanakota, Kyle D. Konze, Gabriel Marques, Robert Abel

Publikováno v: Journal of Chemical Information and Modeling. 60:4311-4325

The hit identification process usually involves the profiling of millions to more recently billions of compounds either via traditional experimental high-throughput screens (HTS) or computational virtual high-throughput screens (vHTS). We have previo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6a99b5e4a4412ca576a51406298b2db4
https://doi.org/10.1021/acs.jcim.0c00120

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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

Autor: Markus K. Dahlgren, Robert Abel, Bortolato Andrea, Pieter H. Bos, Karl Leswing, Kyle D. Konze, Ivan Tubert-Brohman, Sathesh Bhat, Braxton Robbason

Publikováno v: Journal of Chemical Information and Modeling. 59:3782-3793

The hit-to-lead and lead optimization processes usually involve the design, synthesis, and profiling of thousands of analogs prior to clinical candidate nomination. A hit finding campaign may begin with a virtual screen that explores millions of comp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45c3c9aaae1bf48938b6fcc6e79a138d
https://doi.org/10.1021/acs.jcim.9b00367

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Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

Autor: Sathesh Bhat, Kyle D. Konze, Phani Ghanakota, Pieter H. Bos, Gabriel Marques, Karl Leswing, Kyle Marshall, Robert Abel, Joshua Staker

The hit identification process usually involves the profiling of millions to more recently billions of compounds either via traditional experimental high throughput screens (HTS) or computational virtual high throughput screens (vHTS). We have previo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a295f99efe3522f4a557fedd89728ac8
https://doi.org/10.26434/chemrxiv.11825679

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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

Autor: Kyle Konze, Pieter Bos, Markus Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat

We report a new computational technique, PathFinder, that uses retrosynthetic analysis followed by combinatorial synthesis to generate novel compounds in synthetically accessible chemical space. Coupling PathFinder with active learning and cloud-base

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1dff4130a2eaf3e9d67b8ea7828813bd
https://doi.org/10.26434/chemrxiv.7841270

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