A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin

BACKGROUND: A high-throughput virtual screening pipeline has been extended from single energetically minimized structure Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) rescoring to ensemble-average MM/GBSA rescoring. The correlation coefficient (R2) of calculated and experimental bindin...

Descripción completa

Detalles Bibliográficos
Autores principales: Zhang, Xiaohua, Perez-Sanchez, Horacio, Lightstone, Felice C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Bentham Science Publishers 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5403970/
https://www.ncbi.nlm.nih.gov/pubmed/27852201
http://dx.doi.org/10.2174/1568026616666161117112604

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5403970/
https://www.ncbi.nlm.nih.gov/pubmed/27852201
http://dx.doi.org/10.2174/1568026616666161117112604

Ejemplares similares