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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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Detaylı Bibliyografya
Yayımlandı:J Cheminform
Asıl Yazarlar: Koebel, Mathew R., Schmadeke, Grant, Posner, Richard G., Sirimulla, Suman
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: Springer International Publishing 2016
Konular:
Online Erişim: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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