物理化学学报 >> 1995, Vol. 11 >> Issue (03): 206-210.doi: 10.3866/PKU.WHXB19950305

研究论文 上一篇    下一篇

比较分子场分析研究哒嗪酮的体系的三维构效关系

冯军, 周家驹, 李仁利   

  1. 中国科学院化工冶金研究所计算机化学开放实验室|北京 100080|北京医科大学|北京100084
  • 收稿日期:1993-10-09 修回日期:1994-02-14 发布日期:1995-03-15
  • 通讯作者: 周家驹

Comparative Molecular Field Analysis of Inotropic Compounds and Pyridazinone

Feng Jun, Zhou Jia-Ju, Li Ren-Li   

  1. Institute of Chemsitry Metallurgy Academia Sinica,Beijing 100080|Beijing Medical University,Beijing 100084
  • Received:1993-10-09 Revised:1994-02-14 Published:1995-03-15
  • Contact: Zhou Jia-Ju

摘要:

用比较分子场分析(CoMFA)法对两个体系的化合物进行了研究,得到了预报能力较强的模型. 初步的研究表明,作为一种三维定量构效(3D-QSAR)方法,它能够揭示分子三维结构对活性的贡献,有较广阔的应用前景.

关键词: CoMFA, 三位定量构效关系, 哒嗪酮, 硫马唑, 异硫马唑

Abstract:

A series of 19 steroids of pyrazione and 37 steroids of inotropic compounds has been studied using CoMFA method. Three-dimension quantitative structure-activity relation is obtained to predict the activity of unknown compounds.

Key words: CoMFA, 3D-QSAR, Inotrope, Pyridazinone