PubChem Integrated Platform of Small Molecules and Biological Activities

PubChem Integrated Platform of Small Molecules and Biological Activities 

Evan E. Bolton, Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant  

Annual Reports in Computational Chemistry, Vol. 4 ISSN 1574-1400, DOI 10.1016/S1574-1400(08)00012-1 

PubChem archives the molecular structure and bioassay data from the MLSCN and other contributors. PubChem provides search, retrieval, and data analysis tools to optimize the utility of these results. PubChem further enhances the research utility of the MLSCN output by including other public sources of chemical structure and bioactivity information and by integration of this data with other NIH biomedical knowledgebases. The primary aim of PubChem is to provide a public on-line resource of comprehensive information on the biological activities of small molecules accessible to molecular biologists as well as computational and medicinal chemists. 

PubChem is organized as three distinct databases PubChem Substance, PubChem Compound, and PubChem BioAssay. PubChem Substance contains descriptions of chemical samples, provided by dafa deposifors, and links to information on their biological activities. The description includes PubChem Compound identifiers in cases where the chemical structures of compounds in fhe sample are known. Links providing information on biological activity include those to PubMed [8] citations, protein 3-D structures [9], links to contributor websites, and to biological testing results available in PubChem BioAssay. 

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Bolton, E.E., Wang, Y., Thiessen, P.A., and Bryant, S.H. (2008) PubChem integrated platform of small molecules and biological activities. Annual Reports in Computational Chemistry, 4, 217—241. 

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