Methods for reliability and uncertainty assessment...[Environ Health Perspect. 2003]

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1: Environ Health Perspect. 2003 Aug;111(10):1361-75. Links

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

Eriksson L, Jaworska J, Worth AP, Cronin MT, McDowell RM, Gramatica P.

Umetrics, Umeå, Sweden. lennart.eriksson@umetrics.com

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 regarding QSAR acceptability criteria. This discussion contains a list of recommended acceptability criteria, and we give reference values for important QSAR performance statistics. Finally, we emphasize that rigorous and independent validation of QSARs is an essential step toward their regulatory acceptance and implementation.

PMID: 12896860 [PubMed - indexed for MEDLINE]

PMCID: PMC1241620

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Assessment of prediction confidence and domain extrapolation of two structure-activity relationship models for predicting estrogen receptor binding activity. [Environ Health Perspect. 2004]
Summary of a workshop on regulatory acceptance of (Q)SARs for human health and environmental endpoints. [Environ Health Perspect. 2003]

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

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

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