High-accuracy QSAR models of narcosis toxicities of phenols based on various data partition, descriptor selection and modelling methods

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作者信息关键词期刊信息基础信息归属信息摘要

成果类型：

期刊论文

作者：

Zhou, Wei;Fan, Yanjun;Cai, Xunhui;Xiang, Yan;Jiang, Peng;...

通讯作者：

Yuan, Zheming

作者机构：

[Cai, Xunhui; Tan, Siqiao; Xiang, Yan; Jiang, Peng; Dai, Zhijun; Chen, Yuan; Yuan, Zheming; Zhou, Wei; Fan, Yanjun] Hunan Agr Univ, Hunan Prov Key Lab Biol & Control Plant Dis & Ins, Changsha 410128, Hunan, Peoples R China.

[Yuan, Zheming; Zhou, Wei] Hunan Agr Univ, Hunan Prov Key Lab Crop Germplasm Innovat & Utili, Changsha 410128, Hunan, Peoples R China.

[Yuan, Zheming; Zhou, Wei] Hunan Agr Univ, Hunan Prov Engn & Technol Res Ctr Biopesticide &, Changsha 410128, Hunan, Peoples R China.

通讯机构：

[Yuan, Zheming] H

Hunan Agr Univ, Hunan Prov Key Lab Biol & Control Plant Dis & Ins, Changsha 410128, Hunan, Peoples R China.

Hunan Agr Univ, Hunan Prov Key Lab Crop Germplasm Innovat & Utili, Changsha 410128, Hunan, Peoples R China.

Hunan Agr Univ, Hunan Prov Engn & Technol Res Ctr Biopesticide &, Changsha 410128, Hunan, Peoples R China.

语种：

英文

期刊：

RSC Advances

ISSN：

2046-2069

年：

2016

卷：

期：

108

页码：

106847-106855

DOI：

10.1039/c6ra21076g

基金类别：

National Natural Science Foundation for Young Scientists of ChinaNational Natural Science Foundation of China (NSFC) [31301388]; China Postdoctoral Science FoundationChina Postdoctoral Science Foundation [2015T80870, 2014M562109]

机构署名：

本校为第一且通讯机构

院系归属：

植物保护学院

摘要：

The environmental protection agency thinks that quantitative structure-activity relationship (QSAR) analysis can better replace toxicity tests. In this paper, we developed QSAR methods to evaluate the narcosis toxicities of 50 phenol analogues. We first built multiple linear regression (MLR), stepwise multiple linear regression (SLR) and support vector regression (SVR) models using five descriptors and three different partitions, and the optimal SVR models with all three training-test partitions had the highest external prediction ability, about 10% higher than the models in the literature. Se...

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High-accuracy QSAR models of narcosis toxicities of phenols based on various data partition, descriptor selection and modelling methods

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