Journal Article

A survey of across-target bioactivity results of small molecules in PubChem

Lianyi Han, Yanli Wang and Stephen H. Bryant

in Bioinformatics

Volume 25, issue 17, pages 2251-2255
Published in print September 2009 | ISSN: 1367-4803
Published online June 2009 | e-ISSN: 1460-2059 | DOI: http://dx.doi.org/10.1093/bioinformatics/btp380

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This work provides an analysis of across-target bioactivity results in the screening data deposited in PubChem. Two alternative approaches for grouping-related targets are used to examine a compound's across-target bioactivity. This analysis identifies compounds that are selectively active against groups of protein targets that are identical or similar in sequence. This analysis also identifies compounds that are bioactive across unrelated targets. Statistical distributions of compound' across-target selectivity provide a survey to evaluate target specificity of compounds by deriving and analyzing bioactivity profile across a wide range of biological targets for tested small molecules in PubChem. This work enables one to select target specific inhibitors, identify promiscuous compounds and better understand the biological mechanisms of target-small molecule interactions.

Contact: ywang@ncbi.nlm.nih.gov; bryant@ncbi.nlm.nih.gov

Journal Article.  3565 words.  Illustrated.

Subjects: Bioinformatics and Computational Biology

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