tiejundong/FlexPose
FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
This tool helps computational chemists and structural biologists predict how a small molecule (ligand) binds to a protein, even when the protein changes shape. You input protein structures and ligand information (like SMILES or mol2 files), and it outputs the predicted 3D binding poses of the ligand within the protein's pocket. This is useful for researchers in drug discovery and molecular design.
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Use this if you need to accurately predict protein-ligand binding poses while accounting for the flexibility of both the protein and the ligand.
Not ideal if you primarily need to screen millions of compounds very rapidly and don't require high-fidelity flexible protein modeling for each interaction.
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55
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5
Language
Python
License
MIT
Category
Last pushed
Dec 27, 2023
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