Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning

Accurate and efficient prediction of protein-ligand interactions has been a long-lasting dream of practitioners in drug discovery. The insufficient treatment of hydration is widely recognized to be a major limitation for accurate protein-ligand scoring. Using an integration of molecular dynamics sim...

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Detalles Bibliográficos
Autores principales: Mahmoud, Amr H., Masters, Matthew R., Yang, Ying, Lill, Markus A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814895/
https://www.ncbi.nlm.nih.gov/pubmed/36703428
http://dx.doi.org/10.1038/s42004-020-0261-x

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814895/
https://www.ncbi.nlm.nih.gov/pubmed/36703428
http://dx.doi.org/10.1038/s42004-020-0261-x

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