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Author:

Zhang Xiao-Long (Zhang Xiao-Long.) | Zhou Zhi-Xiang (Zhou Zhi-Xiang.) (Scholars: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.)

Indexed by:

SCIE CSCD

Abstract:

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.

Keyword:

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

Author Community:

  • [ 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

Reprint Author's Address:

  • 周志祥

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

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

Year: 2014

Issue: 2

Volume: 33

Page: 244-252

2 . 2 0 0

JCR@2022

ESI Discipline: CHEMISTRY;

ESI HC Threshold:258

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 7

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 7

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