公共数据库

ZINC http://zinc.docking.org/750,000,000 +

PubChem https://pubchem.ncbi.nlm.nih.gov/102,000,000 +

Drugbank https://www.drugbank.ca/13,000 +

ChEMBL https://www.ebi.ac.uk/chembl/1,879,000 +

HMDB http://www.hmdb.ca/114,000 +

BingdingDB http://www.bindingdb.org/bind/index.jsp786,000 +

SMPDB http://smpdb.ca/~55,724

商业数据库

ChemDiv 1400,000 +

Enamine 1000,000 +

Lifechemicals 600,000 +

SPEC 200,000 +

Chembridge 700,000 +

Maybridge 60,000 +

天然产物数据库

Dictionary of Natural Products（DNP）246,000+

中国天然产物化学成分库（CNPD）57,000+

微生物天然产物数据库（MNPD）10,000+

海洋天然产物三维结构数据库 ~31,000

中国天然产物化学成分库 ~10,000

天然产物库Natural Product Library ~1316

DSMS天然产物库 5,000+