Title

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

Authors

Vikas Sharma¹, Kiran Kumar Pattanaik¹, Venkatesan Jayprakash², Arijit Basu^2*, Nibha Mishra²

Affiliation

¹Department of Computer Science and Engineering, ²Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi 835215, India

Email

abasu@bitmesra.ac.in, arijit4uin@gmail.com

Article Type

Software

Date

Received April 26, 2009; Revised June 19, 2009; Accepted July 18, 2009; Published September 06, 2009

Abstract

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.

Keywords

AutoDock; FILTER; OMEGA; ROCS; EON; Mycobacterium tuberculosis thymidylate kinase; virtual screening.

Citation

Sharma et al., Bioinformation 4(2): 84-86 (2009)

Edited by

P. Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.