Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2

Computational protein binding affinity prediction can play an important role in drug research but performing efficient and accurate binding free energy calculations is still challenging. In the context of phase 2 of the Drug Design Data Resource (D3R) Grand Challenge 2 we used our automated eTOX ALL...

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Detalles Bibliográficos
Autores principales: Rifai, Eko Aditya, van Dijk, Marc, Vermeulen, Nico P. E., Geerke, Daan P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5767202/
https://www.ncbi.nlm.nih.gov/pubmed/28889350
http://dx.doi.org/10.1007/s10822-017-0055-0

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5767202/
https://www.ncbi.nlm.nih.gov/pubmed/28889350
http://dx.doi.org/10.1007/s10822-017-0055-0

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