Journal
BIOINFORMATICS
Volume 25, Issue 17, Pages 2251-2255Publisher
OXFORD UNIV PRESS
DOI: 10.1093/bioinformatics/btp380
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Funding
- National Institutes of Health, National Library of Medicine
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This work provides an anlysis 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 specficity 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 interations.
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