Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.

  title={Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.},
  author={Lennart Eriksson and Joanna Jaworska and Andrew P. Worth and Mark T. D. Cronin and Robert M. McDowell and Paola Gramatica},
  journal={Environmental Health Perspectives},
  pages={1361 - 1375}
This article provides an overview of methods for reliability assessment of quantitative structure-activity relationship (QSAR) models in the context of regulatory acceptance of human health and environmental QSARs. Useful diagnostic tools and data analytical approaches are highlighted and exemplified. Particular emphasis is given to the question of how to define the applicability borders of a QSAR and how to estimate parameter and prediction uncertainty. The article ends with a discussion… CONTINUE READING
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