This repository contains a Google Colab-compatible notebook for performing protein-ligand docking using AutoDock Vina. It is designed to work in the cloud and requires no local installation. It enables simple, reproducible, and portable molecular docking workflows for non-expert users.
Downloads receptor PDB files and ligand files
Prepares input files using Open Babel and MGLTools scripts
Defines a docking box using either:
Coordinates based on a known binding site
Automatic pocket detection (P2Rank)