Chemistry, Biochemistry, and Chemical & Biological Engineering Reference Guide
This Guide contains Chemistry and Chemical & Biological Engineering resources and information. Links below provide a starting place for your research project.
FTP site for downloading PubChem Substance, Compound, and BioAssay Data. There are over 230 million substance, 90 million compound, and 1 million BioAssay records. Data is available in SDF and XML format. Download via FTP (Services > Download Facility > Bulk Data Download.
FTP site is available for downloading ChEMBL data focused on small molecules and related bioactivity data. There are over 2 million compound records, 1 million assays, and 11,000 targets. Data is available as SDF, Oracle, and SQL.
DrugBank database combines chemical drug data with target data. About 10,000 entries are included and information can be downloaded as XML and SDF via their download page.
nmtshiftdb2 is a database for organic structures and NMR spectra. Data is available as SDF and CML. There are over 40,000 structures and 50,000 spectra.
re3data is the Registry of Research Data Repositories. It is a useful resource for finding appropriate data repositories to discover and share chemical data.