Next Article in Journal
Next Article in Special Issue
Previous Article in Journal
Previous Article in Special Issue
Molecules 2012, 17(5), 6126-6145; doi:10.3390/molecules17056126
Article

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

1,2,*  and 1,3
Received: 10 March 2012; in revised form: 19 April 2012 / Accepted: 26 April 2012 / Published: 21 May 2012
(This article belongs to the Special Issue QSAR and Its Applications)
Download PDF [718 KB, uploaded 18 June 2014]
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
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


MDPI and ACS Style

Yi, Z.; Zhang, A. A QSAR Study of Environmental Estrogens Based on a Novel Variable Selection Method. Molecules 2012, 17, 6126-6145.

AMA Style

Yi Z, Zhang A. A QSAR Study of Environmental Estrogens Based on a Novel Variable Selection Method. Molecules. 2012; 17(5):6126-6145.

Chicago/Turabian Style

Yi, Zhongsheng; Zhang, Aiqian. 2012. "A QSAR Study of Environmental Estrogens Based on a Novel Variable Selection Method." Molecules 17, no. 5: 6126-6145.



Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert