Evaluating the applicability domain in the case of classification predictive models for carcinogenicity based on the counter propagation artificial neural network

Author:

Fjodorova Natalja,Novič Marjana,Roncaglioni Alessandra,Benfenati Emilio

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Reference22 articles.

1. OECD (2007) Guidance document on the validation of (quantitative) structure-activity relationships [(Q)SAR] MODELS. OECD Environment Health and Safety Publications, Series on Testing and Assessment No. 69, [ http://appli1.oecd.org/olis/2007doc.nsf/linkto/env-jm-mono(2007)2 ]

2. Netzeva TI, Worth AP, Aldenberg T, Benigni R, Cronin MTD, Gramatica P, Jaworska JS et al (2005) Current status of methods for defining the applicability domain of (quantitative) structure–activity relationships. The report and recommendations of ECVAM Workshop 52. ATLA 33:155–173

3. Jaworska J, Nikolova-Jeliazkova N, Aldenberg T (2005) QSAR applicability domain estimation by projection of the training set descriptor space: a review. Altern Lab Anim 33(5):445–459, ISSN: 0261-1929

4. Tetko IV, Sushko I, Pandey AK, Zhu H, Tropsha A, Papa E, Oberg T, Todeschini R, Fourches D, Varnek A (2008) Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection. J Chem Inf Model 48(9):1733–1746. doi: 10.1021/ci800151m

5. Dimitrov SD, Dimitrova GD, Pavlov TS, Dimitrova N, Patlewicz GY, Niemela J, Mekenyan OG (2005) A stepwise approach for defining the applicability domain of SAR and QSAR models. J Chem Inf Model 45:839–849. doi: 10.1021/ci0500381

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