Related Experiment Video
Updated: May 28, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
AUDocker LE: A GUI for virtual screening with AUTODOCK Vina
Gaddam Sandeep1, Kurre Purna Nagasree, Muppaneni Hanisha
1Pharmaceutical Chemistry Research Labs, College of Pharmaceutical Sciences, Andhra University, Visakhapatnam - 530003 India. sdis_au@rediffmail.com.
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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