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.
安裝後，您可以通過在終端運行以下命令來使用此技能：
skills use zinc-database