AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina

BACKGROUND: Halogen bonding has recently come to play as a target for lead optimization in rational drug design. However, most docking program don’t account for halogen bonding in their scoring functions and are not able to utilize this new approach. In this study a new and improved halogen bonding...

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Detalles Bibliográficos
Autores principales: Koebel, Mathew R., Schmadeke, Grant, Posner, Richard G., Sirimulla, Suman
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2016
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4870740/
https://www.ncbi.nlm.nih.gov/pubmed/27195023
http://dx.doi.org/10.1186/s13321-016-0139-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4870740/
https://www.ncbi.nlm.nih.gov/pubmed/27195023
http://dx.doi.org/10.1186/s13321-016-0139-1

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