Bioactive small molecules from ZINC

I just received the Sigma Aldrich catalog of small bioactives molecules you can purchase. It contains over 3000 chemical products, including 300 new ones.

Pretty good, you think to yourself. Except that the ZINC databases of bioactive compounds are far far bigger. We call them "Oxymoronicules", because they are based on non-purchasable catalogs like ChEMBL and FDA, and yet are purchasable (thus an oxymoron). We think if we had paid attention in marketing class we might have come up with a different name.


The ChEMBL catalog alone contains over 84,000 molecules. These are molecules in ChEMBL with a 10uM affinity or better for at least one target, each case supported by literature data. (just use the ChEMBL molecule ID to look them up on the ChEMBL website)

The drugbank experimental catalog at 3400 is also bigger than the entire Sigma Aldrich catalog, as is the Human Metabolome purchasable subset.

Also, as far as we can tell, the Sigma-Aldrich bioactive compound collection is not available in computer readable form. If it is, we would be happy to include it in ZINC!