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作者:

Liu Yang-Hua (Liu Yang-Hua.) | Zhou Zhi-Xiang (Zhou Zhi-Xiang.) (学者:周志祥) | Zhang Xiao-Long (Zhang Xiao-Long.) | Li Han-Dong (Li Han-Dong.)

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Scopus SCIE CSCD

摘要:

Quantitative structure-activity relationship (QSAR) model was developed for predicting the mutagenicity of aromatic compounds. The log revertants data of S. typhimurium TA98 strain from Ames test have been collected. 225 aromatic compounds were randomly divided into the training set with 186 molecules and test set with 39 molecules. Multiple linear regression (MLR) analysis was used to select six descriptors from thousands of descriptors calculated by semi- empirical AM1 and E-dragon methods. The final QSAR model with six descriptors was internal and external validated. In addition, to validate the utility of our QSAR model for the chemical evaluation, three aromatic compounds were taken to test the predictive ability and reliability of the model experimentally. The compounds selected for testing were not based on the predictions, thus spanning the range of predicted probabilities. The subsequently generated results of the Ames test were in good correspondence with the predictions and confirmed this approach as a useful means of predicting likely mutagenic risk of aromatic compounds.

关键词:

Ames test aromatic compounds multiple linear regression (MLR) mutagenicity quantitative structure-activity relationship (QSAR)

作者机构:

  • [ 1 ] [Liu Yang-Hua]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 ] [Zhang Xiao-Long]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China
  • [ 4 ] [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: 2015

期: 3

卷: 34

页码: 324-334

2 . 2 0 0

JCR@2022

ESI学科: CHEMISTRY;

ESI高被引阀值:179

JCR分区:4

中科院分区:4

被引次数:

WoS核心集被引频次: 3

SCOPUS被引频次: 3

ESI高被引论文在榜: 0 展开所有

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