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

Eriksson, L and Jaworska, J and Worth, AP and Cronin, MTD and McDowell, RM and Gramatica, P (2003) Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs. ENVIRONMENTAL HEALTH PERSPECTIVES, 111 (10). pp. 1361-1375. ISSN 0091-6765

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Abstract

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. Key words: QSAR acceptability criteria, QSAR applicability domain, QSAR reliability, QSAR uncertainty estimation, QSAR validation.

Item Type: Article
Additional Information: Reproduced with permission from Environmental Health Perspectives
Uncontrolled Keywords: 11 Medical And Health Sciences, 05 Environmental Sciences
Subjects: R Medicine > RM Therapeutics. Pharmacology
R Medicine > RS Pharmacy and materia medica
Divisions: Pharmacy & Biomolecular Sciences
Publisher: US DEPT HEALTH HUMAN SCIENCES PUBLIC HEALTH SCIENCE
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Date Deposited: 03 Feb 2016 10:05
Last Modified: 07 Sep 2017 09:56
DOI or Identification number: 10.1289/ehp.5758
URI: http://researchonline.ljmu.ac.uk/id/eprint/2306

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