BioinfoMachineLearning/MULTICOM_ligand
Comprehensive ensembling of protein-ligand structure and affinity prediction methods (CASP16)
This project helps researchers in drug discovery or biochemistry accurately predict how small molecules (ligands) bind to proteins and how strongly they interact. You input protein structures and ligand molecules, and it outputs predictions for their binding poses and affinity. It's designed for computational chemists, structural biologists, and pharmaceutical researchers who need reliable insights into molecular interactions.
Available on PyPI.
Use this if you need to evaluate and compare multiple computational methods for protein-ligand docking and binding affinity prediction.
Not ideal if you are looking for a simple, single-method tool for quick docking simulations without the need for extensive benchmarking or method ensembling.
Stars
8
Forks
—
Language
Jupyter Notebook
License
MIT
Category
Last pushed
Jan 06, 2026
Commits (30d)
0
Dependencies
37
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