The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

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 energy perturbation (FEP), a class of rigorous physics-based...

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Detalles Bibliográficos
Autores principales: Ross, Gregory A., Lu, Chao, Scarabelli, Guido, Albanese, Steven K., Houang, Evelyne, Abel, Robert, Harder, Edward D., Wang, Lingle
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10576784/
https://www.ncbi.nlm.nih.gov/pubmed/37838760
http://dx.doi.org/10.1038/s42004-023-01019-9

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10576784/
https://www.ncbi.nlm.nih.gov/pubmed/37838760
http://dx.doi.org/10.1038/s42004-023-01019-9

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