pritampanda15/PandaDock
PandaDock: Physics based Molecular Docking with GNN Scoring
This tool helps computational chemists and drug discovery scientists predict how strongly a small molecule (ligand) will bind to a protein target. You provide the 3D structures of a protein and a ligand, and the system outputs accurate predictions of binding affinity and optimal binding positions (poses). It's designed for researchers needing precise insights into molecular interactions for drug design.
Available on PyPI.
Use this if you need to accurately predict the binding affinity and optimal docking poses of drug candidates to protein targets using a modern, physics-based approach.
Not ideal if you are looking for a simple, fast screening tool that doesn't require high accuracy in affinity prediction or detailed pose analysis.
Stars
95
Forks
18
Language
Python
License
MIT
Category
Last pushed
Feb 25, 2026
Commits (30d)
0
Dependencies
9
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