HySonLab/LINKER
LINKER: Learning Interactions Between Functional Groups and Residues With Chemical Knowledge-Enhanced Reasoning and Explainability
This framework helps drug discovery scientists understand and predict how small molecules (ligands) interact with proteins. By analyzing structural information and chemical properties, it takes protein and ligand structures as input and identifies specific interaction points between functional groups and protein residues. This helps researchers develop new drug candidates with improved binding characteristics and understand the underlying mechanisms.
Use this if you are a medicinal chemist or drug designer needing to analyze and explain the binding interactions between potential drug molecules and target proteins.
Not ideal if you need a quick, off-the-shelf solution without installing several external dependencies and managing dataset preparation.
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Last pushed
Feb 18, 2026
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