Authors: Qi Shen JianHui Jiang Guoli Shen RuQin Yu
Publish Date: 2002/12/19
Volume: 375, Issue: 2, Pages: 248-254
Abstract
The variable selection in QSAR studies by MLR and PLS modeling has been performed using the evolution algorithm EA The Cp statistic has been modified and used as the objective function in the EA search for different combinations of molecular descriptors For MLR modeling a few informationrich descriptors are selected for model formulation In PLS modeling the proposed procedure selects a relatively large number of informationcontaining descriptors and a PLS model is formulated based on a few latent variables which are linear combinations of the selected descriptors The proposed procedures were used for the prediction of carcinogenicity of aromatic amines
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