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Journal of Computer-Aided Molecular Design

, Volume 29, Issue 9, pp 897–910 | Cite as

Tales from the war on error: the art and science of curating QSAR data

  • Marvin Waldman
  • Robert Fraczkiewicz
  • Robert D. Clark
Article

Abstract

Curating the data underlying quantitative structure–activity relationship models is a never-ending struggle. Some curation can now be automated but much cannot, especially where data as complex as those pertaining to molecular absorption, distribution, metabolism, excretion, and toxicity are concerned (vide infra). The authors discuss some particularly challenging problem areas in terms of specific examples involving experimental context, incompleteness of data, confusion of units, problematic nomenclature, tautomerism, and misapplication of automated structure recognition tools.

Keywords

Automated structure recognition Cytochrome P450 Data curation Metabolism QSAR Nomenclature Tautomerism 

Notes

Acknowledgments

The authors wish to thank Jinhua Zhang, Michael S. Lawless, Jayeeta Ghosh, and Michael Bolger for their help in ferreting out errors over the years. We also thank the Simulations Technology colleagues at Simulations Plus for their ongoing real-world testing of the models that were the ultimate product of our efforts: nothing is so effective an inducement to careful curation as knowing that the person across the hall depends on your getting it right. Thanks are also due to Ian Haworth (University of Southern California) and Terry Stouch (Science for Solutions, LLC) for the insight, inspiration, encouragement, and useful information they have provided us.

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Copyright information

© Springer International Publishing Switzerland 2015

Authors and Affiliations

  • Marvin Waldman
    • 1
  • Robert Fraczkiewicz
    • 1
  • Robert D. Clark
    • 1
  1. 1.Simulations Plus, Inc.LancasterUSA

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