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Curation of chemogenomics data

Nature Chemical Biology volume 11, page 535 (2015)Cite this article

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To the Editor:

With the rapid accumulation of data in all areas of chemical biology research, scientists rely increasingly on historical chemogenomics data and computational models to guide small-molecule bioactivity screens and chemical probe development. However, there is a growing public concern about the frequent irreproducibility of experimental data reported in peer-reviewed scientific publications1,2. An editorial in this journal3 emphasized a critical need to address this problem, an issue that has also received attention from the US National Institutes of Health (NIH) leadership4. Since successful development of chemical probes and robust screening assays—one central objective of chemical biology—rely on the prior art in the field, it is critical that researchers establish the highest possible quality standards for data deposited in chemogenomics databases.

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Figure 1: General workflow for comprehensive curation of chemogenomics datasets.

References

  1. Baker, M. Nature 521, 274–276 (2015).

    Article  CAS  Google Scholar 

  2. Prinz, F., Schlange, T. & Asadullah, K. Nat. Rev. Drug Discov. 10, 712 (2011).

    Article  CAS  Google Scholar 

  3. Anonymous. Nat. Chem. Biol. 9, 345 (2013).

  4. Collins, F.S. & Tabak, L.A. Nature 505, 612–613 (2014).

    Article  Google Scholar 

  5. Fourches, D., Muratov, E. & Tropsha, A. J. Chem. Inf. Model. 50, 1189–1204 (2010).

    Article  CAS  Google Scholar 

  6. Young, D., Martin, D., Venkatapathy, R. & Harten, P. QSAR Comb. Sci. 27, 1337–1345 (2008).

    Article  CAS  Google Scholar 

  7. Golbraikh, A., Muratov, E., Fourches, D. & Tropsha, A. J. Chem. Inf. Model. 54, 1–4 (2014).

    Article  CAS  Google Scholar 

  8. Anonymous. Nature 496, 398 (2013).

  9. Orchard, S. et al. Nat. Rev. Drug Discov. 10, 661–669 (2011).

    Article  CAS  Google Scholar 

Download references

Acknowledgements

The authors are grateful for financial support from the US National Institutes of Health (GM 096967 and GM66940) and Environmental Protection Agency (RD 83499901). D.F. thanks the North Carolina State University Chancellor's Faculty Excellence Program.

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Authors and Affiliations

  1. Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, North Carolina, USA

    Denis Fourches

  2. Division of Chemical Biology and Medicinal Chemistry, Laboratory for Molecular Modeling, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, USA

    Eugene Muratov & Alexander Tropsha

Authors
  1. Denis Fourches
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  2. Eugene Muratov
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  3. Alexander Tropsha
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Correspondence to Denis Fourches or Alexander Tropsha.

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The authors declare no competing financial interests.

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Fourches, D., Muratov, E. & Tropsha, A. Curation of chemogenomics data. Nat Chem Biol 11, 535 (2015). https://doi.org/10.1038/nchembio.1881

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