A utility script for automating and integrating AutoDock and other associated programs for virtual screening

Abstract

UNLABELLED: AutoDock is one of the most widely used docking programs but, is under utilized for the purpose of virtual screening. In order to overcome the difficulties that arise during virtual screening with AutoDock especially for GUI users an attempt is taken to automate the entire docking process, starting from grid map generation through ligand preparation and finally docking. Additional features from software like FILTER, OMEGA, ROCS and EON are also incorporated to create a complete virtual screening platform. The program completely reduced user intervention so that the program can be left unattended for longer period of time and there by improving the computational efficacy.AVAILABILITY: The script is available upon request from the authors.