receptor-ai/pocket-cfdm
Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
This project helps computational chemists and drug discovery scientists quickly generate artificial binding pockets to augment existing molecular docking datasets. You provide an initial protein binding pocket (a PDB file) and it outputs an expanded set of diverse, AI-generated pocket structures. This is ideal for training generative diffusion models for ligand-protein docking.
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Use this if you need to enlarge or diversify your dataset of protein binding pockets to improve the training of molecular docking models.
Not ideal if you are looking for a tool to predict optimal ligand poses without generating new pocket structures.
Stars
10
Forks
1
Language
Python
License
MIT
Category
Last pushed
Aug 05, 2025
Commits (30d)
0
Get this data via API
curl "https://pt-edge.onrender.com/api/v1/quality/diffusion/receptor-ai/pocket-cfdm"
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