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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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Библиографические подробности
Опубликовано в: :J Cheminform
Главные авторы: Koebel, Mathew R., Schmadeke, Grant, Posner, Richard G., Sirimulla, Suman
Формат: Artigo
Язык:Inglês
Опубликовано: Springer International Publishing 2016
Предметы:
Online-ссылка: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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