Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States

Accurate prediction of ligand binding affinities is of key importance in small molecule lead optimization and a central task in computational medicinal chemistry. Over the years, advances in both computer hardware and computational methodologies have established free energy perturbation (FEP) method...

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Veröffentlicht in:	Journal of chemical theory and computation 2019-01, Vol.15 (1), p.424-435
Hauptverfasser:	de Oliveira, César, Yu, Haoyu S, Chen, Wei, Abel, Robert, Wang, Lingle
Format:	Artikel
Sprache:	eng
Schlagworte:	Affinity Binding Computation Free energy Ionization Ligands Organic chemistry Perturbation methods Proteins Protonation
Online-Zugang:	Volltext
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