DOI: 10.1093/bioinformatics/btp380. A survey of across-target bioactivity results of small molecules in PubChem

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

10.1093/bioinformatics/btp380

Crossref journal-article

Oxford University Press (OUP)

Bioinformatics (286)

Abstract

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

Bibliography

Han, L., Wang, Y., & Bryant, S. H. (2009). A survey of across-target bioactivity results of small molecules in PubChem. Bioinformatics, 25(17), 2251â2255.

Authors 3

Lianyi Han (first)
Yanli Wang (additional)
Stephen H. Bryant (additional)

References 20 Referenced 26

10.1093/nar/25.17.3389 / Nucleic Acids Res. / Gapped BLAST and PSI-BLAST: a new generation of protein database search programs by Altschul (1997)
10.1126/science.1105511 / Science / NIH Molecular Libraries Initiative by Austin (2004)
10.1002/cmdc.200700036 / Chem. Med. Chem. / Modeling promiscuity based on in vitro safety pharmacology profiling data by Azzaoui (2007)
10.1016/S1367-5931(97)80111-1 / Curr. Opin. Chem. Biol. / New technologies for high-throughput screening by Burbaum (1997)
10.1038/nchembio.65 / Nat. Chem. Biol. / Small-molecule aggregates inhibit amyloid polymerization by Feng (2008)
10.1016/S1359-6446(04)03275-1 / Drug Discov. Today / High-throughput drug discovery: what can we expect from HTS? by Gribbon (2005)
10.1016/j.cbpa.2004.04.003 / Curr. Opin. Chem. Biol. / Pursuing the leadlikeness concept in pharmaceutical research by Hann (2004)
10.1093/carcin/bgm110 / Carcinogenesis / Myricetin is a novel natural inhibitor of neoplastic cell transformation and MEK1 by Lee (2007)
10.1158/0008-5472.CAN-05-3310 / Cancer Res. / Inhibition of Mammalian thioredoxin reductase by some flavonoids: implications for myricetin and quercetin anticancer activity by Lu (2006)
10.1016/j.drudis.2006.02.001 / Drug Discov. Today / Critical review of the role of HTS in drug discovery by Macarron (2006)
10.1146/annurev.pa.27.040187.001205 / Annu. Rev. Pharmacol. Toxicol. / Computer-aided drug design by Marshall (1987)
10.1021/jm010533y / J. Med. Chem. / A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening by McGovern (2002)
10.1038/nbt0908-983 / Nat. Biotechnol. / Data completeness–the Achilles heel of drug-target networks by Mestres (2008)
10.1016/S0140-6736(03)15370-6 / Lancet / Research and development costs for drugs by Riggs (2004)
10.1021/jm0340896 / J. Med. Chem. / Effect of detergent on ‘promiscuous’ inhibitors by Ryan (2003)
10.1021/jm030191r / J. Med. Chem. / Identification and prediction of promiscuous aggregating inhibitors among known drugs by Seidler (2003)
10.1211/0022357044021 / J. Pharm. Pharmacol. / Inhibition of human cytochromes P450 by components of Ginkgo biloba by von Moltke (2004)
10.1016/S1359-6446(05)03632-9 / Drug Discov. Today / Keynote review: in vitro safety pharmacology profiling: an essential tool for successful drug development by Whitebread (2005)
10.1016/j.ijantimicag.2008.06.010 / Int. J. Antimicrob. Agents / D-Alanine:D-alanine ligase as a new target for the flavonoids quercetin and apigenin by Wu (2008)
10.1126/science.1091867 / Science / Medicine. The NIH Roadmap by Zerhouni (2003)

Dates

Type	When
Created	16 years, 1 month ago (June 23, 2009, 9:31 p.m.)
Deposited	2 years, 6 months ago (Jan. 31, 2023, 4:32 p.m.)
Indexed	4 months, 2 weeks ago (April 2, 2025, 12:25 p.m.)
Issued	16 years, 1 month ago (June 23, 2009)
Published	16 years, 1 month ago (June 23, 2009)
Published Online	16 years, 1 month ago (June 23, 2009)
Published Print	15 years, 11 months ago (Sept. 1, 2009)

Funders 0

None

BibTeX

@article{Han_2009, title={A survey of across-target bioactivity results of small molecules in PubChem}, volume={25}, ISSN={1367-4803}, url={http://dx.doi.org/10.1093/bioinformatics/btp380}, DOI={10.1093/bioinformatics/btp380}, number={17}, journal={Bioinformatics}, publisher={Oxford University Press (OUP)}, author={Han, Lianyi and Wang, Yanli and Bryant, Stephen H.}, year={2009}, month=jun, pages={2251–2255} }

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