高等学校化学学报2001，Vol.22Issue(4)：587-590,4.
应用分子图形学、分子力学、量子化学及静电势研究农药分子结构与性能关系（ⅩⅢ）
Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(Ⅹ Ⅲ)
方亚寅 1王霞 1李慧英 2马翼 2袁满雪 1黄润秋 3赖城明1
作者信息
- 1. 南开大学化学学院
- 2. 南开大学元素有机化学国家重点实验室，天津 300071
- 3. 南开大学
- 折叠
摘要
Abstract
In this paper, Comparative Molecular Field Analysis(CoMFA) method is applied to study the three-dimensional quantitative structure activity relationship(3D-QSAR) on a set of O-(4-quinazolinyl)oxime ethers. The molar refractivity(MR) and the dipole moment(DIPOLE) of the molecules here can be used as the third and the fourth field respectively in CoMFA studies. Then the results of PLS analysis are: r2cv(leave-one-out)=0.443, r2(no validation)=0.932, which show that the model established is reasonable, and most of the predications are in good agreement with the experiment. Based on the contour maps, a hypothetical interaction model can be obtained, thus a novo design can be started from it.关键词
三维定量构效关系/比较分子力场分析/4-肟醚基喹唑啉类化合物分类
化学化工引用本文复制引用
方亚寅,王霞,李慧英,马翼,袁满雪,黄润秋,赖城明..应用分子图形学、分子力学、量子化学及静电势研究农药分子结构与性能关系（ⅩⅢ）[J].高等学校化学学报,2001,22(4):587-590,4.
