SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction

A novel crystallographic fragment screening data set was generated and used in the SAMPL7 challenge for protein-ligands. The SAMPL challenges prospectively assess the predictive power of methods involved in computer-aided drug design. Application of various methods to fragment molecules are now wide...

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Detalles Bibliográficos
Autores principales: Grosjean, Harold, Işık, Mehtap, Aimon, Anthony, Mobley, David, Chodera, John, von Delft, Frank, Biggin, Philip C
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9010448/
https://www.ncbi.nlm.nih.gov/pubmed/35426591
http://dx.doi.org/10.1007/s10822-022-00452-7

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9010448/
https://www.ncbi.nlm.nih.gov/pubmed/35426591
http://dx.doi.org/10.1007/s10822-022-00452-7

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