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Molecules 2012, 17(5), 6126-6145; doi:10.3390/molecules17056126

A QSAR Study of Environmental Estrogens Based on a Novel Variable Selection Method

1
State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210093, China
2
College of Chemistry and Bioengineering, Guilin University of Technology, Guilin 541004, China
3
State Key Laboratory of Environmental Aquatic Chemistry, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100038, China
*
Author to whom correspondence should be addressed.
Received: 10 March 2012 / Revised: 19 April 2012 / Accepted: 26 April 2012 / Published: 21 May 2012
(This article belongs to the Special Issue QSAR and Its Applications)
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Abstract

A large number of descriptors were employed to characterize the molecular structure of 53 natural, synthetic, and environmental chemicals which are suspected of disrupting endocrine functions by mimicking or antagonizing natural hormones and may thus pose a serious threat to the health of humans and wildlife. In this work, a robust quantitative structure-activity relationship (QSAR) model with a novel variable selection method has been proposed for the effective estrogens. The variable selection method is based on variable interaction (VSMVI) with leave-multiple-out cross validation (LMOCV) to select the best subset. During variable selection, model construction and assessment, the Organization for Economic Co-operation and Development (OECD) principles for regulation of QSAR acceptability were fully considered, such as using an unambiguous multiple-linear regression (MLR) algorithm to build the model, using several validation methods to assessment the performance of the model, giving the define of applicability domain and analyzing the outliers with the results of molecular docking. The performance of the QSAR model indicates that the VSMVI is an effective, feasible and practical tool for rapid screening of the best subset from large molecular descriptors.
Keywords: variable selection method based on variable interaction (VSMVI); QSAR; estrogen; logRBA; application domain variable selection method based on variable interaction (VSMVI); QSAR; estrogen; logRBA; application domain
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Yi, Z.; Zhang, A. A QSAR Study of Environmental Estrogens Based on a Novel Variable Selection Method. Molecules 2012, 17, 6126-6145.

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