QizhiPei/FABind
FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)
This tool helps drug discovery researchers quickly and accurately predict how small molecule drug candidates (ligands) will bind to target proteins. You provide the 3D structures of a protein and a ligand, and it generates the most likely binding poses and calculates the binding affinity, which indicates how strongly they interact. This is primarily for computational chemists and medicinal chemists.
140 stars. No commits in the last 6 months.
Use this if you need to screen many potential drug molecules against a protein target to identify the most promising candidates for further experimental testing.
Not ideal if you need to simulate complex, long-duration molecular dynamics or if you lack 3D structural data for your protein and ligand.
Stars
140
Forks
18
Language
Python
License
MIT
Category
Last pushed
Jul 16, 2025
Commits (30d)
0
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