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Royal Society of Chemistry, Chemical Science, 25(12), p. 8844-8858, 2021

DOI: 10.1039/d1sc01781k

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Rapid and accurate estimation of protein–ligand relative binding affinities using site-identification by ligand competitive saturation

Journal article published in 2021 by Himanshu Goel ORCID, Anthony Hazel ORCID, Vincent D. Ustach ORCID, Sunhwan Jo ORCID, Wenbo Yu, Alexander D. MacKerell ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Predicting relative protein–ligand binding affinities is a central pillar of lead optimization efforts in structure-based drug design.