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:
| Database | Description | Last updated |
|---|---|---|
| emolecules_order_all | The 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 It is out of date and its contents are in emolecules_order_sc and emolecules_order_bb.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_sc | The 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_bb | The 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_ligand | Ligands 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: