May 18, 2016Open Access

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

Key Points

Key points are not available for this paper at this time.

Abstract

Implementation of XBSF into AutoDock Vina has been shown to improve the accuracy of the docking result with regards to halogenated ligands. AutoDock VinaXB addresses the issues of halogen bonds that were previously being scored unfavorably due to repulsion factors, thus effectively lowering the output RMSD values.

Read Full Paperexternally

KI fragen

Bookmark

View Full Paper

Cite This Study

Koebel et al. (Wed,) studied this question.

synapsesocial.com/papers/69d9773d2a25b240b7a3c62d https://doi.org/https://doi.org/10.1186/s13321-016-0139-1

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions2013 · 37 citations
2Plugging the explicit σ-holes in molecular docking2012 · 77 citations
3Computational methods for biomolecular docking1996 · 836 citations
4The Many Roles of Computation in Drug Discovery2004 · 1,559 citations
5Beyond the MEK-pocket: Can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?2008 · 42 citations

KI fragen

Bookmark

View Full Paper