Absolute binding free energy calculations improve enrichment of actives in virtual compound screening

We determined the effectiveness of absolute binding free energy (ABFE) calculations to refine the selection of active compounds in virtual compound screening, a setting where the more commonly used relative binding free energy approach is not readily applicable. To do this, we conducted baseline doc...

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Detalles Bibliográficos
Autores principales: Feng, Mudong, Heinzelmann, Germano, Gilson, Michael K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9365818/
https://www.ncbi.nlm.nih.gov/pubmed/35948614
http://dx.doi.org/10.1038/s41598-022-17480-w

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9365818/
https://www.ncbi.nlm.nih.gov/pubmed/35948614
http://dx.doi.org/10.1038/s41598-022-17480-w

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