TITLE

Variable selection by an evolution algorithm using modified Cp based on MLR and PLS modeling: QSAR studies of carcinogenicity of aromatic amines

AUTHOR(S)
Shen, Qi; Jiang, Jian-Hui; Shen, Guo-li; Yu, Ru-Qin
PUB. DATE
January 2003
SOURCE
Analytical & Bioanalytical Chemistry;Jan2003, Vol. 375 Issue 2, p248
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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 information-rich descriptors are selected for model formulation. In PLS modeling, the proposed procedure selects a relatively large number of information-containing 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.
ACCESSION #
15124472

 

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