This repository provides a complete pipeline for high-throughput molecular docking of multiple ligands to a single receptor using AutoDock Vina. The workflow includes:
- Protein preparation using Autodock
- Ligand cleaning and 3D conformer generation using RDKit
- Format conversion to
.pdbqtusing OpenBabel - Automated docking using a Perl script
- Extraction of top 5 ligands with the best binding affinities
Install the following:
conda create -n vina_env python=3.9 rdkit openbabel -c conda-forge
conda activate vina_env
sudo apt install autodock-vina
# AutoDockVina_BatchDocking
A complete step-by-step pipeline to dock multiple ligands using AutoDock Vina. Includes ligand preparation, file format conversion, batch docking, and result extraction.