PMID: 11911704Mar 26, 2002Paper

An integrated SOM-fuzzy ARTMAP neural system for the evaluation of toxicity

Journal of Chemical Information and Computer Sciences
Gabriela EspinosaF Giralt

Abstract

Self-organized maps (SOM) have been applied to analyze the similarities of chemical compounds and to select from a given pool of descriptors the smallest and more relevant subset needed to build robust QSAR models based on fuzzy ARTMAP. First, the category maps for each molecular descriptor and for the target activity variable were created with SOM and then classified on the basis of topology and nonlinear distribution. The best subset of descriptors was obtained by choosing from each cluster the index with the highest correlation with the target variable and then in order of decreasing correlation. This process was terminated when a dissimilarity measure increased, indicating that the inclusion of more molecular indices would not add supplementary information. The optimal subset of descriptors was used as input to a fuzzy ARTMAP architecture modified to effect predictive capabilities. The performance of the integrated SOM-fuzzy ARTMAP approach was evaluated with the prediction of the acute toxicity LC50 of a homogeneous set of 69 benzene derivatives in the fathead minnow and the oral rat toxicity LD50 of a heterogeneous set of 155 organic compounds. The proposed methodology minimized the problem of misclassification of similar...Continue Reading

References

Jun 1, 1994·Journal of Molecular Graphics·J GasteigerA Uschold
Feb 8, 2000·Journal of Chemical Information and Computer Sciences·O IvanciucD Cabrol-Bass
Feb 8, 2000·Journal of Chemical Information and Computer Sciences·W Zheng, A Tropsha
Jun 13, 2000·Journal of Chemical Information and Computer Sciences·G EspinosaF Giralt
Jan 1, 1947·Journal of the American Chemical Society·H WIENER

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Citations

Aug 6, 2004·Bulletin of Mathematical Biology·Humberto González DíazRonal Ramos de Armas
Aug 7, 2012·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jayalakshmi SridharCheryl L Klein Stevens
Nov 13, 2010·IEEE/ACM Transactions on Computational Biology and Bioinformatics·Răzvan AndonieLukas C Magill
Aug 28, 2004·Journal of Molecular Graphics & Modelling·Rajarshi GuhaPeter C Jurs
Sep 27, 2005·Drug Discovery Today·Peter W Swaan, Sean Ekins
Feb 17, 2005·Bioinformatics·Svava Osk JónsdóttirSøren Brunak
Oct 1, 2011·Molecular Informatics·Daniela Digles, Gerhard F Ecker
Mar 28, 2006·Journal of Chemical Information and Modeling·Modest von Korff, Thomas Sander
Nov 29, 2005·Journal of Chemical Information and Modeling·Yun-De XiaoJeffrey D Schmitt
Nov 29, 2005·Journal of Chemical Information and Modeling·Justin KlekotaStuart L Schreiber
Jan 24, 2006·Journal of Chemical Information and Modeling·Yun-De XiaoJeffrey D Schmitt
Nov 24, 2004·Journal of Chemical Information and Computer Sciences·Giuseppina GiniEmilio Benfenati

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