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AUDocker LE: A GUI for virtual screening with AUTODOCK Vina

Author(s): Sandeep Gaddam | Nagasree Kurre Purna | Hanisha Muppaneni | Kumar Muthyala Murali Krishna

Journal: BMC Research Notes
ISSN 1756-0500

Volume: 4;
Issue: 1;
Start page: 445;
Date: 2011;
Original page

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.

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