zinc-database
Query ZINC15/ZINC22 virtual compound libraries for drug discovery. Search purchasable lead-like, fragment-like, and drug-like compounds by molecular weight, logP, reactivity class, or SMILES similarity. Download 3D compound sets for docking, retrieve SMILES for in-silico screening. ZINC20 contains 1.4B compounds; purchasable subset is 750M. For bioactivity data use chembl-database-bioactivity; for approved drugs use drugbank-database-access.
Installation and usage
Query ZINC15/ZINC22 virtual compound libraries for drug discovery. Search purchasable lead-like, fragment-like, and drug-like compounds by molecular weight, logP, reactivity class, or SMILES similarity. Download 3D compound sets for docking, retrieve SMILES for in-silico screening. ZINC20 contains 1.4B compounds; purchasable subset is 750M. For bioactivity data use chembl-database-bioactivity; for approved drugs use drugbank-database-access.
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skills use zinc-database