Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking

We have studied the binding of 102 ligands to the farnesoid X receptor within the D3R Grand Challenge 2016 blind-prediction competition. First, we employed docking with five different docking software and scoring functions. The selected docked poses gave an average root-mean-squared deviation of 4.2...

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Detalles Bibliográficos
Autores principales: Olsson, Martin A., García-Sosa, Alfonso T., Ryde, Ulf
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5767205/
https://www.ncbi.nlm.nih.gov/pubmed/28879536
http://dx.doi.org/10.1007/s10822-017-0056-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5767205/
https://www.ncbi.nlm.nih.gov/pubmed/28879536
http://dx.doi.org/10.1007/s10822-017-0056-z

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