Cargando…

Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions

[Image: see text] Alchemical relative binding free energy calculations have recently found important applications in drug optimization. A series of congeneric compounds are generated from a preidentified lead compound, and their relative binding affinities to a protein are assessed in order to optim...

Descripción completa

Detalles Bibliográficos
Autores principales: Wan, Shunzhou, Bhati, Agastya P., Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10653111/
https://www.ncbi.nlm.nih.gov/pubmed/37862058
http://dx.doi.org/10.1021/acs.jctc.3c00842

Ejemplares similares