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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...

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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

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