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


BACKGROUND
The script is available upon request from the authors.
Sharma
Vikas
V
Department of Computer Science and Engineering, Birla Institute of Technology, Mesra, Ranchi, 835215, India.
Pattanaik
Kiran Kumar
KK
Jayprakash
Venkatesan
V
Basu
Arijit
A
Mishra
Nibha
N