BioinfoMachineLearning/FlowDock
A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)
This project helps drug discovery scientists predict how small molecules (ligands) will bind to proteins and how strongly they will interact. By inputting protein and ligand structures, it generates a 3D model of the protein-ligand complex and estimates the binding affinity. This tool is for medicinal chemists, computational biologists, and structural biologists who need to quickly screen potential drug candidates.
129 stars. No commits in the last 6 months.
Use this if you need to predict the precise 3D binding pose of a drug candidate to a protein target and assess its binding strength.
Not ideal if you are looking for a simple, off-the-shelf web tool; this project requires significant setup and computational expertise.
Stars
129
Forks
25
Language
Python
License
MIT
Category
Last pushed
Sep 03, 2025
Commits (30d)
0
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