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Bioinformatics. 2009 Sep 1;25(17):2251-5. doi: 10.1093/bioinformatics/btp380. Epub 2009 Jun 23.

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

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1
National Center for Biotechnology Information, National Institutes of Health, Bethesda, MD 20894, USA.

Abstract

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.

PMID:
19549631
PMCID:
PMC2734317
DOI:
10.1093/bioinformatics/btp380
[Indexed for MEDLINE]
Free PMC Article
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