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AUDocker LE: A GUI for virtual screening with AUTODOCK Vina.

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.

SUBMITTER: Sandeep G

PROVIDER: S-EPMC3214202 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

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Publications

AUDocker LE: A GUI for virtual screening with AUTODOCK Vina.

Sandeep Gaddam G Nagasree Kurre Purna KP Hanisha Muppaneni M Kumar Muthyala Murali Krishna MM

BMC research notes 20111025

<h4>Background</h4>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.<h4>Findings</h4>"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 cont ...[more]

PMID: 22026969

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