Výsledky vyhledávání - "Pieter H. Bos"

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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K-RasG12D Has a Potential Allosteric Small Molecule Binding Site

Autor: Marcel M. Dupont, Yan Zhang, Pieter H. Bos, Huizhong Feng, Jennifer M. Chambers, Brent R. Stockwell

Publikováno v: Biochemistry. 58:2542-2554

KRAS is the most commonly mutated oncogene in human cancer, with particularly high mutation frequencies in pancreatic cancers, colorectal cancers, and lung cancers [Ostrem, J. M., and Shokat, K. M. (2016) Nat. Rev. Drug Discovery 15, 771–785]. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::34d2e4d4cb9a9568c2badf605de1b0f8
https://doi.org/10.1021/acs.biochem.8b01300

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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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