GUI_UniDock

A user-friendly graphical user interface for Uni-Dock, a GPU-accelerated molecular docking program. This project is a collaboration between Soham (vedasoham) and Atharva (AtharvaTilewale).

GUI Visual

About Uni-Dock

Uni-Dock is a high-performance molecular docking program that leverages the power of GPUs to accelerate the docking process by up to 2000 times compared to traditional CPU-based methods. It supports popular scoring functions like vina, vinardo, and ad4. Uni-Dock is part of the DeepModeling community and is designed for high-throughput virtual screening and molecular docking simulations.

Features of the GUI

• Easy-to-use Interface: Simplifies the process of setting up and running docking simulations with Uni-Dock.
• Input File Management: Easily load and manage receptor and ligand files.
• Configuration: Interactively set up the docking parameters, including the search space, scoring function, and other advanced options.
• Job Monitoring: Monitor the progress of your docking jobs in real-time.
• Results Visualization: (Optional - if you have this feature) Visualize the docking results and analyze the binding poses.

Getting Started

Prerequisites

• Python 3.10 or above
• Uni-Dock: Follow the official Uni-Dock installation guide to install it on your system.

Installation

git clone https://github.com/vedasoham/GUI_unidock.git
cd GUI_unidock
python setup.py

Usage

python app.py

License

This project is licensed under the GPL-3.0 License - see the LICENSE file for details.

Acknowledgements

• The Uni-Dock team for developing the core docking program.
• Atharva for their collaboration on this GUI.