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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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Detalhes bibliográficos
Publicado no:J Cheminform
Main Authors: Koebel, Mathew R., Schmadeke, Grant, Posner, Richard G., Sirimulla, Suman
Formato: Artigo
Idioma:Inglês
Publicado em: Springer International Publishing 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4870740/
https://ncbi.nlm.nih.gov/pubmed/27195023
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-016-0139-1
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