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

National Center for Biotechnology Information, National Institutes of Health, Bethesda, MD 20894, USA.
Bioinformatics (Impact Factor: 4.98). 07/2009; 25(17):2251-5. DOI: 10.1093/bioinformatics/btp380
Source: PubMed


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{at}; bryant{at}

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    • "The effects of small molecules on organisms have long been the focus of biochemistry and pharmacology. Over the last years there has been a considerable increase in the number of high-throughput screens that have been performed using chemical libraries (1–3). At the same time, the molecular targets of individual chemicals are being studied in ever greater detail (4,5). "
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