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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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Vydáno v:J Cheminform
Hlavní autoři: Koebel, Mathew R., Schmadeke, Grant, Posner, Richard G., Sirimulla, Suman
Médium: Artigo
Jazyk:Inglês
Vydáno: Springer International Publishing 2016
Témata:
On-line přístup: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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