物理化学学报 >> 1993, Vol. 9 >> Issue (01): 41-49.doi: 10.3866/PKU.WHXB19930108

研究论文 上一篇    下一篇

分子二维结构信息数值化的结构框架模型法及其应用

周家驹; 许志宏; 严新建; 孙敦明; 曹凌霄; 王红   

  1. 中国科学院计算机化学开放实验室,北京 100080
  • 收稿日期:1990-08-11 修回日期:1992-02-25 发布日期:1993-02-15
  • 通讯作者: 周家驹

Structural Frame Model with Numerical Representation of 2D Molecular Information and its Application

Zhou Jia-Ju; Xu Zhi-Hong; Yan Xin-Jian; Sun Dun-Ming; Cao Ling-Xiao; Wang Hong   

  1. Laboratory of Computer Chemistry, Institute of Chemical Metallurgy, Chinese Academy of Sciences, Beijing 100080
  • Received:1990-08-11 Revised:1992-02-25 Published:1993-02-15
  • Contact: Zhou Jia-Ju

摘要: 在分子结构-生物活性关系(SAR)研究中, 最困难的问题之一是结构特征的计算机化表达和提取. 一种有机小分子二维结构信息数值化的方法——结构框架模型法(SFM)被提出. 该方法根据所研究体系结构变化的范围来定义其分子结构框架模型, 进而对体系中化合物分子结构变化的全部信息进行处理, 得到结构因子矩阵. 介绍了SFM 的概念和方法, 以及SFM 与模式识别相结合用于高效磺酰脲类除草剂生物活性分类和预报研究的初步结果.

关键词: 结构活性关系, 结构信息处理, 除草剂, 磺酰脲

Abstract: In the researches of the Quantitative Structure-Activity Relationship, one of the difficult problems is the representation and the extraction of molecule structural informations.In order to solve this problem generally, authors propose a numerical representation method of molecule structural factors——Structural Frame Model method(SFM).
First, a model for describing molecule structural factors is defined on a set of compounds being studied. In the set of compounds, there must be a common mole-cular backbone. From the model definitions, the factors reflecting the differences of molecular structures can be completely extracted.
Then the whole topological strcuture information can be transfered to a numerical matrix.
...

Key words: Stucture-Activity Relationship, Processing of structural information, Herbicides, Sulfonylurea