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作者:

Zhang, X.-L. (Zhang, X.-L..) | Zhou, Z.-X. (Zhou, Z.-X..) (学者:周志祥) | Liu, Y.-H. (Liu, Y.-H..) | Fan, X.-L. (Fan, X.-L..) | Li, H.-D. (Li, H.-D..) | Wang, J.-T. (Wang, J.-T..)

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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 R2 = 0.71, with higher SVM values of R2 = 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, X.-L.]College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China
  • [ 2 ] [Zhou, Z.-X.]Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • [ 3 ] [Liu, Y.-H.]College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China
  • [ 4 ] [Fan, X.-L.]Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • [ 5 ] [Li, H.-D.]Chinese Research Academy of Environmental Sciences, Beijing 100012, China
  • [ 6 ] [Wang, J.-T.]Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

通讯作者信息:

  • 周志祥

    [Zhou, Z.-X.]Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

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来源 :

Jiegou Huaxue

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

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