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Open Access Highly Accessed Technical Note

AUDocker LE: A GUI for virtual screening with AUTODOCK Vina

Gaddam Sandeep1, Kurre Purna Nagasree2, Muppaneni Hanisha2 and Muthyala Murali Krishna Kumar2*

Author Affiliations

1 Vignan's Institute of Information Technology, Visakhaptnam -530046, A.P., India

2 Pharmaceutical Chemistry Research Labs, College of Pharmaceutical Sciences, Andhra University, Visakhapatnam - 530003 India

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BMC Research Notes 2011, 4:445  doi:10.1186/1756-0500-4-445

Published: 25 October 2011

Abstract

Background

AUTODOCK Vina is an open-source program which is steadfast and authentic to perform docking simulations. Though, Auto Dock Tools can help perform docking simulations with Vina, it largely remains as a platform for docking single molecule at a time.

Findings

"AUDocker LE" is designed with an aim to develop a software tool as a front end graphical interface with C# language to perform docking experiments in Windows based computers. It helps users to perform automated continuous docking of large ligand databases into a set of predefined protein targets. It will also help the user to analyze the results to select promising lead molecules.

Conclusion

AUDocker LE provides a straight forward graphical interface which can be used in a standard personal computer with Microsoft Windows XP or Windows 7 as the operating system where Autodock Vina, Python 2.5 and .net frame work are preinstalled.