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luqmanzaceria / ligand-docking-script

Computational Drug Screening Platform

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autodock-vinaautodocktoolscomputational-chemistryligand-screeningpubchemranking

Ligand Docking Script

Computational Drug Screening Platform

docking.py is a script for prepping ligands as .pdbqt files, converting ligands into SMILES format, finding similar ligands from PubChem, batch docking with AutoDock Vina, and ranking the ligands with best binding affinities.

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Computational Drug Screening Platform

autodock-vinaautodocktoolscomputational-chemistryligand-screeningpubchemranking

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