batch-docking

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gozsari / PocketDock

All-in-one web platform for protein pocket prediction, ligand docking, ADMET profiling, and MM-GBSA rescoring — powered by P2Rank, AutoDock Vina, RDKit, and OpenMM.

django bioinformatics cheminformatics protein-structure celery drug-discovery docking ligand virtual-screening 3dmol molecular-docking autodock-vina ensemble-docking p2rank interaction-analysis mm-gbsa batch-docking

Updated May 20, 2026
Python

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