Application of the Replacement Method as a Novel Selection Strategy in QSAR. 1- Carcinogenic Potential

A. MORALES HELGUERA; P.R. DUCHOWICZ; M.A. CABRERA PÉREZ; EDUARDO ALBERTO CASTRO; M.N. DIAS SOEIRO CORDEIRO; M. PÉREZ GONZÁLEZ

Chemom Intell Lab Syst

Año: 2006 vol. 81 p. 180 - 187

The carcinogenic potency (TD50) of a set of 62 nitrosocompounds is predicted, applying the QSPR Theory. A thousand of molecular descriptors obtained from the DRAGON 2.1 software are used in order to model the toxicological property bioassay in female rat and considering the water as route of administration. For building the regression model are used three different methods of variable selection; Forward Stepwise Regression Method, the Genetics Algorithms, and an alternative of Elimination Method, the Replacement Method. For first time the Replacement Method is used for predicting the carcinogenic potency, achieving the best results. The finest obtained model has seven variables and it was able to explain the 84.3 % of the experimental variance after to remove 6 chemicals, which are considered as outlier.