Quantitative structure-toxicity relationships (QSTRs): a comparative study of various non linear methods. General regression neural network, radial basis function neural network and support vector machine in predicting toxicity of nitro- and cyano- aromatics to Tetrahymena pyriformis

SAR and QSAR in Environmental Research
A PanayeZ D Hu

Abstract

Prediction of toxicity of 203 nitro- and cyano-aromatic chemicals to Tetrahymena pyriformis was carried out by radial basis function neural network, general regression neural network and support vector machine, in non-linear response surface methodology. Toxicity was predicted from hydrophobicity parameter (log Kow) and maximum superdelocalizability (Amax). Special attention was drawn to prediction ability and robustness of the models, investigated both in a leave-one-out and 10-fold cross validation (CV) processes. The influence that the corresponding changes in the learning sets during these CV processes could have on a common external test set including 41 compounds was also examined. This allowed us to establish the stability of the models. The non linear results slightly outperform (as expected) multilinear relationships (MLR) and also favourably compete with various other non linear approaches recently proposed by Ren (J. Chem. Inf. Comput. Sci., 43 1679 (2003)).

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Citations

Mar 27, 2012·SAR and QSAR in Environmental Research·J DevillersP Aupinel
Jun 1, 2013·SAR and QSAR in Environmental Research·J P DoucetJ Devillers
Sep 4, 2015·SAR and QSAR in Environmental Research·E PapaA Doucet-Panaye
Apr 29, 2015·Environmental Science and Pollution Research International·Shikha GuptaKunwar P Singh
Jul 17, 2013·Toxicology and Applied Pharmacology·Kunwar P SinghPremanjali Rai
Jun 13, 2017·SAR and QSAR in Environmental Research·J P DoucetJ Devillers
Aug 3, 2018·Environmental Science. Processes & Impacts·Qianqian CaoYun Tang
Jul 16, 2016·The Cochrane Database of Systematic Reviews·Bonnie StevensAllyson Shorkey
May 24, 2019·Molecular Informatics·J P DoucetE Papa
Jan 18, 2017·Alternatives to Laboratory Animals : ATLA·Antonio CassanoMark T D Cronin

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