Public Cheminformatics Database (PubChem)

PubChem is a public database with annotated information about the biological activities of compounds in the Molecular Libraries Small Molecule Repository (MLSMR) as well as compound probe information. A related cheminformatics initiative is developing novel cheminformatics tools, improved methods of investigation and approaches to cheminformatics research, and creative ways of translating learned experience to the larger biomedical research community.

PubChem was created on behalf of the Molecular Libraries Roadmap Initiative by the National Center for Biotechnology Information (NCBI). Various types of data, including informative records on substances, compound structures, and biologically active properties of small molecules are housed respectively within PubChem’s three primary databases: PCSubstance, PCCompound, and PCBioAssay. To date, PubChem contains over 11 million substance records, details about approximately 5.5 million unique compound structures with links to bioassay descriptions, relevant literature, references, and assay data points - and over 250 bioassays, a good percentage of which were contributed by the Molecular Libraries Screening Centers. For further information, please visit the