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Bioinformatics Advance Access published online on June 23, 2009
Bioinformatics, doi:10.1093/bioinformatics/btp380
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© 2009 The Author(s)
This is an Open Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/by-nc/2.0/uk/) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

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

Lianyi Han 1, Yanli Wang 1,* and Stephen H. Bryant 1,*

1 National Center for Biotechnology Information, National Institutes of Health, Bethesda, MD 20894, USA.Associate Editor Prof. Alfonso Valencia

*To whom correspondence should be addressed. Yanli Wang, E-mail: ywang{at}ncbi.nlm.nih.gov


  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 compounds' 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.

Associate Editor: Prof. Alfonso Valencia

Received on February 12, 2009; revised on May 20, 2009; accepted on June 16, 2009

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[Abstract] [Full Text] [PDF]


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