Find cryptic binding pockets that single-structure tools miss. Generates a conformational ensemble from any PDB/mmCIF and ranks transiently-open, druggable sites. Pure Python, no GPU.
python bioinformatics cheminformatics structural-biology protein-structure computational-biology drug-discovery molecular-docking druggability alphafold boltz cryptic-pockets binding-site-prediction conformational-ensemble
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Updated
Jun 21, 2026 - Python