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

Predicting relative protein–ligand binding affinities is a central pillar of lead optimization efforts in structure-based drug design. The site identification by ligand competitive saturation (SILCS) methodology is based on functional group affinity patterns in the form of free energy maps that may...

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Detalles Bibliográficos
Autores principales: Goel, Himanshu, Hazel, Anthony, Ustach, Vincent D., Jo, Sunhwan, Yu, Wenbo, MacKerell, Alexander D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8246086/
https://www.ncbi.nlm.nih.gov/pubmed/34257885
http://dx.doi.org/10.1039/d1sc01781k

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8246086/
https://www.ncbi.nlm.nih.gov/pubmed/34257885
http://dx.doi.org/10.1039/d1sc01781k

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