Chemical Databases

We provide a number of public datasets as searchable databases. We refer to these collectively as “Chemcentral”, our house databases, much like a restaurant’s house wines.

The currently available databases are:

DatabaseDescriptionLast updated
emolecules_order_allThe eMolecules “Plus” collection, downloadable from here. This contains approx 7 million compounds that can be purchased in small quantities e.g. for screening.
IMPORTANT: this database will soon be removed. It is out of date and its contents are in emolecules_order_sc and emolecules_order_bb.
Jul 2016
emolecules_order_scThe eMolecules “Screening” collection, downloadable from here. This contains approx 14 million compounds that can be purchased in larger quantities e.g. for performing syntheses.July 2017
emolecules_order_bbThe eMolecules “Building Blocks” collection, downloadable from here. This contains approx 1.5 million compounds that can be purchased in larger quantities e.g. for performing syntheses.July 2017
chembl_latest
chembl_23
chembl_22_1
chembl_21
The structures from different versions of ChEMBL. chembl_latest always refers to whatever the latest version is.July 2017
pdb_ligandLigands from the PDB, downloadable from here.July 2017

These datasets are made searchable using the RDKit cartridge. See the following cell types for performing searches: