VSMP: a novel variable selection and modeling method based on the prediction

Journal of Chemical Information and Computer Sciences
Shu-Shen LiuLiansheng Wang

Abstract

The use of numerous descriptors that are indicative of molecular structure and topology is becoming more common in quantitative structure-activity relationship (QSAR). How to choose the adequate descriptors for QSAR studies is important but difficult because there are no absolute rules to govern this choice. A variety of variable selection techniques including stepwise, partial least squares/principal component analysis (PLS/PCA), neural network, and evolutionary algorithm such as genetic algorithm have been applied to this common problem. All-subsets regression (ASR) is capable of finding out the best variable subset from among a large pool. In this paper, a novel variable selection and modeling method based on the prediction, for short VSMP, has been developed. Here two controllable parameters, the interrelation coefficient between the pairs of the independent variables (r(int)) and the correlation coefficient (q(2)) obtained using the leave-one-out (LOO) cross-validation technique, are introduced into the ASR to improve its performances. This technique differs from the other variable selection procedures related to the ASR by two main features: (1) The search of various optimal subset search is controlled by the statistic q(...Continue Reading

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Citations

Jun 15, 2010·SAR and QSAR in Environmental Research·S B GunturiR Narayanan
Oct 15, 2010·International Journal of Neural Systems·Panagiotis PatrinosHaralambos Sarimveis
Mar 15, 2008·Bulletin of Environmental Contamination and Toxicology·Y J XieZ Y Wang
Nov 6, 2010·Bulletin of Environmental Contamination and Toxicology·Jian Lin JiangZhen Gao
Sep 18, 2012·Bulletin of Environmental Contamination and Toxicology·X X LiuH X Liu
Sep 27, 2015·Environmental Science and Pollution Research International·Jianbiao PengShixiang Gao
Jul 20, 2010·Journal of Molecular Graphics & Modelling·Yong-Hong ZhangShu-Shen Liu
Aug 25, 2015·Journal of Cheminformatics·María Jimena MartínezAxel J Soto
Dec 23, 2017·International Journal of Molecular Sciences·Liang-Yong XiaYong Liang
Feb 1, 2012·Molecular Informatics·Martin EklundLars Carlsson
May 1, 2015·Daru : Journal of Faculty of Pharmacy, Tehran University of Medical Sciences·Maryam AbbasiMassoud Amanlou
Nov 4, 2015·Interdisciplinary Sciences, Computational Life Sciences·Hong-Yan LiuLing-Yun Mo
Nov 13, 2010·Journal of Chemical Information and Modeling·Mohsen Kompany-Zareh, Nematollah Omidikia

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