Background#R##N#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 scoring function (XBSF) is presented along with its implementation in the AutoDock Vina molecular docking software. This new improved program is termed as AutoDock VinaXB, where XB stands for the halogen bonding parameters that were added.
['Mathew Richard Koebel', 'Grant Schmadeke', 'Richard G. Posner', 'Suman Sirimulla']
AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina