Prediction of estrogenicity: validation of a classification model

SAR and QSAR in Environmental Research
A Gallegos SalinerA P Worth

Abstract

(Q)SAR models can be used to reduce animal testing as well as to minimise the testing costs. In particular, classification models have been widely used for estimating endpoints with binary activity. The aim of the present study was to develop and validate a classification-based quantitative structure-activity relationship (QSAR) model for endocrine disruption, based on interpretable mechanistic descriptors related to estrogenic gene activation. The model predicts the presence or absence of estrogenic activity according to a pre-defined cut-off in activity as determined in a recombinant yeast assay. The experimental data was obtained from the literature. A two-descriptor classification model was developed that has the form of a decision tree. The predictivity of the model was evaluated by using an external test set and by taking into account the limitations associated with the applicability domain (AD) of the model. The AD was determined as coverage of the model descriptor space. After removing the compounds present in the training set and the compounds outside of the AD, the overall accuracy of classification of the test chemicals was used to assess the predictivity of the model. In addition, the model was shown to meet the OEC...Continue Reading

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Jul 23, 2003·Journal of Chemical Information and Computer Sciences·Ana Gallegos SalinerMark T D Cronin
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Oct 6, 2005·Environmental Health Perspectives·Ernie Hood
Oct 6, 2005·Environmental Health Perspectives·Kristina A ThayerJames Huff
Apr 29, 2006·SAR and QSAR in Environmental Research·M PavanA P Worth

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Citations

Sep 27, 2008·Environmental Science and Pollution Research International·Jan AhlersBarbara Werschkun
Jul 8, 2009·Critical Reviews in Food Science and Nutrition·Ulf HammerlingNils-Gunnar Ilbäck
Mar 17, 2007·SAR and QSAR in Environmental Research·A P WorthS Eisenreich
Jan 24, 2016·The Science of the Total Environment·Sarah JohannHenner Hollert
May 16, 2012·Chemical Biology & Drug Design·Eugene MyshkinSvetlana Bureeva
Jul 12, 2010·Molecular Informatics·Alexander Tropsha
May 28, 2013·Regulatory Toxicology and Pharmacology : RTP·Monika NendzaGerrit Schüürmann
Jul 17, 2013·Toxicology and Applied Pharmacology·Kunwar P SinghPremanjali Rai
Mar 26, 2010·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Marjana Novic, Marjan Vracko
Jun 13, 2019·Molecular Informatics·Alexander Golbraikh
Jul 21, 2017·Frontiers in Chemistry·Sukhmanpreet KaurNiraj Upadhyay

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