Principles of QSAR models validation: internal and external
The recent REACH Policy of the European Union has led to scientists and regulators to focus their attention on establishing general validation principles for QSAR models in the context of chemical regulation (previously known as the Setubal, nowadays, the OECD principles). This paper gives a brief a...
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| Published in | QSAR & combinatorial science Vol. 26; no. 5; pp. 694 - 701 |
|---|---|
| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Weinheim
WILEY-VCH Verlag
01.05.2007
WILEY‐VCH Verlag |
| Subjects | |
| Online Access | Get full text |
| ISSN | 1611-020X 1611-0218 1611-0218 |
| DOI | 10.1002/qsar.200610151 |
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| Abstract | The recent REACH Policy of the European Union has led to scientists and regulators to focus their attention on establishing general validation principles for QSAR models in the context of chemical regulation (previously known as the Setubal, nowadays, the OECD principles). This paper gives a brief analysis of some principles: unambiguous algorithm, Applicability Domain (AD), and statistical validation. Some concerns related to QSAR algorithm reproducibility and an example of a fast check of the applicability domain for MLR models are presented. Common myths and misconceptions related to popular techniques for verifying internal predictivity, particularly for MLR models (for instance cross‐validation, bootstrap), are commented on and compared with commonly used statistical techniques for external validation. The differences in the two validating approaches are highlighted, and evidence is presented that only models that have been validated externally, after their internal validation, can be considered reliable and applicable for both external prediction and regulatory purposes. |
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| AbstractList | The recent REACH Policy of the European Union has led to scientists and regulators to focus their attention on establishing general validation principles for QSAR models in the context of chemical regulation (previously known as the Setubal, nowadays, the OECD principles). This paper gives a brief analysis of some principles: unambiguous algorithm, Applicability Domain (AD), and statistical validation. Some concerns related to QSAR algorithm reproducibility and an example of a fast check of the applicability domain for MLR models are presented. Common myths and misconceptions related to popular techniques for verifying internal predictivity, particularly for MLR models (for instance cross‐validation, bootstrap), are commented on and compared with commonly used statistical techniques for external validation. The differences in the two validating approaches are highlighted, and evidence is presented that only models that have been validated externally, after their internal validation, can be considered reliable and applicable for both external prediction and regulatory purposes. |
| Author | Gramatica, Paola |
| Author_xml | – sequence: 1 givenname: Paola surname: Gramatica fullname: Gramatica, Paola email: paola.gramatica@uninsubria.it organization: QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Structural and Functional Biology, University of Insubria, via Dunant 3, 21100 Varese, Italy |
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| References_xml | – reference: W. Tong , H. Fang , H. Hong , Q. Xie , R. Perkins , D. M. Sheehan , in: Predicting Chemical Toxicity and Fate, M. C. Cronin, D. J. Livingstone (Eds.), CRC Press, Boca Raton, 2004, pp. 285-314. – reference: I. Kahn , D. Fara , M. Karelson , U. Maran , P. L. Andersson , J. Chem. Inf. Model. 2005, 45, 94-105. – reference: A. Golbraikh , A. Tropsha. J. Mol. Graph. Model. 2002, 20, 269-276. – reference: D. M. Hawkins , S. C. Basak , D. Mills , J. Chem. Inf. Comp. Sci. 2003, 43, 579-586. – reference: P. Gramatica , E. Papa , QSAR Comb. Sci. 2003, 22, 374-385. – reference: E. Marengo , R. Todeschini , Chemom. Int. Lab. Syst. 1992, 16, 37-44. – reference: L. Eriksson , J. Jaworska , A. P. Worth , M. T. D. Cronin , R. M. McDowell , P. Gramatica , Environ. Health Perspect. 2003, 111, 1361-1375. – reference: E. Papa , F. Villa , P. Gramatica , J. Chem. Inf. Model. 2005, 45, 1256-1266. – reference: A. Tropsha , P. Gramatica , V. K. Gombar , QSAR Comb. Sci. 2003, 22, 69-76. – reference: J. Tunkel , K. Mayo , C. Austin , A. Hickerson , P. Howard , Environ. Sci. Technol. 2005, 39, 2188-2199. – reference: A. Golbraikh , A. Tropsha , J. Comput-Aided Mol. Design. 2002, 16, 357-369. – reference: R. Leardi , R. Boggia , M. Terrile , J. Chemom. 1992, 6, 267-281. – reference: J. C. Dearden , N. M. Shinnawei , SAR QSAR Environ. Res. 2004, 15, 449-455. – reference: T. I. Netzeva , A. P. Worth , T. Aldenberg , R. Benigni , M. T. D. Cronin , P. Gramatica , J. S. Jaworska , S. Kahn , G. Klopman , C. A. Marchant , G. Myatt , N. Nikolova-Jeliazkova , G. Y. Patlewicz , R. Perkins , D. W. Roberts , T. W. Schultz , D. T. Stanton , J. J. M. van de Sandt , W. Tong , G. Veith , C. Yang , ATLA 2005, 33, 155-173. – reference: S. Wold , L. Eriksson , in: Chemometric Methods in Molecular Design, H. van de Waterbeend (Ed.), VCH, NY, 1995, pp. 309-318. – reference: T. Oberg , Chem Res. Toxicol. 2004, 17, 1630-1637. – reference: J. Jaworska , N. 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