高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (6): 1053.

• 研究简报 • 上一篇    下一篇

广义二面角在定量结构/活性相关分析中的应用

张庆友, 许禄, 章文军   

  1. 中国科学院长春应用化学研究所, 长春 130023
  • 收稿日期:2001-07-26 出版日期:2002-06-24 发布日期:2002-06-24
  • 通讯作者: 许 禄(1941年出生),男,研究员,博士生导师.从事计算机化学研究.
  • 基金资助:

    国家自然科学基金(批准号:20077026)资助

Applications of Generalized Torsion Angles in Studies on Quantitative Structure-activity Relationship

ZHANG Qing-You, XU Lu, ZHANG Wen-Jun   

  1. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  • Received:2001-07-26 Online:2002-06-24 Published:2002-06-24

关键词: QSAR, 广义二面角, 分子相似度, 回归分析, 人工神经网络

Abstract: In this article, generalized torsion angles of derivatives of 1-[(2- hydroxyethoxy)methyl]-6-(phenylthio)thymine(HEPT) were calculated, which include abundant three-dimensional information of molecules. Molecular similarity matrix was built based on the calculated generalized torsion angles. These similarities were taken as the new variables, and the new variables were selected by using Leaps-and-Bounds regression analysis. Multiple regression analysis and neural networks were performed, and the satisfactory results were achieved by using the neural networks.

Key words: QSAR, Generalized torsion angles, Molecular similarity, Multiple linear regression, Artificial neural network

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