An Integrated SOM-Fuzzy ARTMAP Neural System for the Evaluation of Toxicity

G. Espinosa, A. Arenas, Francesc Giralt
2002 Journal of chemical information and computer sciences  
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
more » ... e 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 LC 50 of a homogeneous set of 69 benzene derivatives in the fathead minnow and the oral rat toxicity LD 50 of a heterogeneous set of 155 organic compounds. The proposed methodology minimized the problem of misclassification of similar compounds and significantly enhanced the predictive capabilities of a properly trained fuzzy ARTMAP network. Kohonen Self-Organizing Maps (SOM). Kohonen selforganizing maps constitute the neural system proposed in the present study to select the molecular features that best describe a given activity or property from a pool of molecular 344
doi:10.1021/ci010329j pmid:11911704 fatcat:gwhfzripuvaxzgmofs5pspoqru