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作者:

Zhang Xiao-Long (Zhang Xiao-Long.) | Zhou Zhi-Xiang (Zhou Zhi-Xiang.) (学者:周志祥) | Liu Yang-Hua (Liu Yang-Hua.) | Fan Xue-Lan (Fan Xue-Lan.) | Li Han-Dong (Li Han-Dong.) | Wang Jian-Tao (Wang Jian-Tao.)

收录:

SCIE CSCD

摘要:

In current paper, a quantitative structure-activity relationship (QSAR) study was performed for the prediction of acute toxicity of aromatic amines. A set of 56 compounds was randomly divided into a training set of 46 compounds and a test set of 10 compounds. The electronic and topological descriptors computed by the Scigress package and Dragon software were used as predictor variables. Multiple linear regression (MLR) and support vector machine (SVM) were utilized to build the linear and nonlinear QSAR models, respectively. The obtained models with five descriptors show strong predictive ability. The linear model fits the training set with R-2 = 0.71, with higher SVM values of R-2 = 0.77. The validation results obtained from the test set indicate that the SVM model is comparable or superior to that obtained by MLR, both in terms of prediction ability and robustness.

关键词:

acute toxicity aromatic amines multiple linear regression (MLR) quantitative structure-activity relationship (QSAR) support vector machine (SVM)

作者机构:

  • [ 1 ] [Zhang Xiao-Long]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China
  • [ 2 ] [Zhou Zhi-Xiang]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China
  • [ 3 ] [Liu Yang-Hua]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China
  • [ 4 ] [Fan Xue-Lan]Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
  • [ 5 ] [Wang Jian-Tao]Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
  • [ 6 ] [Li Han-Dong]Chinese Res Inst Environm Sci, Beijing 100012, Peoples R China

通讯作者信息:

  • 周志祥

    [Zhou Zhi-Xiang]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China

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来源 :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

年份: 2014

期: 2

卷: 33

页码: 244-252

2 . 2 0 0

JCR@2022

ESI学科: CHEMISTRY;

ESI高被引阀值:195

JCR分区:4

中科院分区:4

被引次数:

WoS核心集被引频次: 7

SCOPUS被引频次:

ESI高被引论文在榜: 0 展开所有

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