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Eriksson, L, Jaworska, J, Worth, AP, Cronin, MTD, 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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Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.pdf - Published Version Download (336kB) | Preview |
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 |
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| 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 |
| Related URLs: | |
| Date Deposited: | 03 Feb 2016 10:05 |
| Last Modified: | 20 Apr 2022 09:00 |
| DOI or ID number: | 10.1289/ehp.5758 |
| URI: | https://researchonline.ljmu.ac.uk/id/eprint/2306 |
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