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PubChem as a public resource for drug discovery.

PubChem is a public repository of small molecules and their biological properties. Currently, it contains more than 25 million unique chemical structures and 90 million bioactivity outcomes associated with several thousand macromolecular targets. To address the potential utility of this public resource for drug discovery, we systematically summarized the protein targets in PubChem by function, 3D structure and biological pathway. Moreover, we analyzed the potency, selectivity and promiscuity of the bioactive compounds identified for these biological targets, including the chemical probes generated by the NIH Molecular Libraries Program. As a public resource, PubChem lowers the barrier for researchers to advance the development of chemical tools for modulating biological processes and drug candidates for disease treatments.

Pubmed ID: 20970519


  • Li Q
  • Cheng T
  • Wang Y
  • Bryant SH


Drug discovery today

Publication Data

December 30, 2010

Associated Grants

  • Agency: Intramural NIH HHS, Id: Z99 LM999999

Mesh Terms

  • Databases, Factual
  • Drug Discovery
  • Humans
  • Information Storage and Retrieval
  • Internet
  • Molecular Structure
  • National Library of Medicine (U.S.)
  • Small Molecule Libraries
  • United States