Výsledky vyhledávání - "Patrick Walters"

Akademický článek

Exploring the combinatorial explosion of amine–acid reaction space via graph editing

Autor: Rui Zhang, Babak Mahjour, Andrew Outlaw, Andrew McGrath, Tim Hopper, Brian Kelley, W. Patrick Walters, Tim Cernak

Publikováno v: Communications Chemistry, Vol 7, Iss 1, Pp 1-13 (2024)

Abstract Amines and carboxylic acids are abundant chemical feedstocks that are nearly exclusively united via the amide coupling reaction. The disproportionate use of the amide coupling leaves a large section of unexplored reaction space between amine

Externí odkaz: https://doaj.org/article/f6e4602ac3b849a99ddc27ac6ea522a8

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Akademický článek

Corrigendum to 'Optimizing active learning for free energy Calculations' [Artificial Intelligence in the Life Sciences, 2 (2022) 100050]

Autor: James Thompson, W Patrick Walters, Jianwen A Feng, Nicolas A Pabon, Hongcheng Xu, Brian B Goldman, Demetri Moustakas, Molly Schmidt, Forrest York

Publikováno v: Artificial Intelligence in the Life Sciences, Vol 3, Iss , Pp 100074- (2023)

Externí odkaz: https://doaj.org/article/38729ea392e043bb89ec2e372de9b12e

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Akademický článek

Optimizing active learning for free energy calculations

Autor: James Thompson, W Patrick Walters, Jianwen A Feng, Nicolas A Pabon, Hongcheng Xu, Brian B Goldman, Demetri Moustakas, Molly Schmidt, Forrest York

Publikováno v: Artificial Intelligence in the Life Sciences, Vol 2, Iss , Pp 100050- (2022)

While Relative Binding Free Energy (RBFE) calculations have become a mainstay in lead optimization programs, the computational expense of performing these calculations has limited their broader application. Active learning (AL), a machine learning me

Externí odkaz: https://doaj.org/article/ddb6aa44a7cb41bfb5fdeed6a3246b71

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