AUDocker LE: A GUI for virtual screening with AUTODOCK Vina

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 de...

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Detalles Bibliográficos
Autores principales: Sandeep, Gaddam, Nagasree, Kurre Purna, Hanisha, Muppaneni, Kumar, Muthyala Murali Krishna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2011
Materias:
Technical Note
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3214202/
https://www.ncbi.nlm.nih.gov/pubmed/22026969
http://dx.doi.org/10.1186/1756-0500-4-445
Descripción
Sumario: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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