Zobrazeno 1 - 3 of 3 pro vyhledávání: '"Evelyne Houang"'
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Akademický článek
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Autor: Gregory A. Ross, Chao Lu, Guido Scarabelli, Steven K. Albanese, Evelyne Houang, Robert Abel, Edward D. Harder, Lingle Wang
Publikováno v: Communications Chemistry, Vol 6, Iss 1, Pp 1-12 (2023)
Abstract Computational techniques can speed up the identification of hits and accelerate the development of candidate molecules for drug discovery. Among techniques for predicting relative binding affinities, the most consistently accurate is free en
Externí odkaz: https://doaj.org/article/79d1308e170847339a53931494a3e639
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2
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Autor: Gregory Ross, Chao Lu, Guido Scarabelli, Steven Albanese, Evelyne Houang, Robert Abel, Edward Harder, Lingle Wang
It is now well recognized that computational techniques can greatly speed up the identification of hits and accelerate the optimization of such hits to lead series and development candidate molecules. In particular, a class of rigorous physics-based
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4229da63cf39760789be87ae2dcce01f
https://doi.org/10.21203/rs.3.rs-2179899/v1
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