plainerman/DiffDock-Pocket
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
This project helps medicinal chemists and drug discovery scientists predict how small drug-like molecules (ligands) fit into the binding pockets of proteins. You provide a protein structure and a ligand (either as a structure file or SMILES string), and it generates potential binding poses and ranks them by confidence, accounting for the flexibility of the protein's side chains. It's designed for researchers needing accurate and efficient computational docking.
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Use this if you need to accurately predict how a ligand binds to a specific protein pocket, especially when considering the flexibility of the protein's amino acid side chains.
Not ideal if you're not working with protein-ligand interactions or if you require docking calculations that do not account for side-chain flexibility.
Stars
34
Forks
9
Language
Python
License
MIT
Category
Last pushed
Jul 16, 2024
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