| 几何平均连接性指数:一种修正的分子连接性指数 |
| |
| 引用本文： | 印春生,郭伟民,鲁春辉. 几何平均连接性指数:一种修正的分子连接性指数[J]. 计算机与应用化学, 2007, 24(1): 61-68 |
| |
| 作者姓名： | 印春生 郭伟民 鲁春辉 |
| |
| 作者单位： | 上海交通大学环境科学与工程学院,上海,200240 |
| |
| 摘 要： | 本文试图改进Kier和Hall提出的分子连接性指数,提供一种更加完美的分子表征和分子设计技术。根据分子连接性指数定义,本文对其进行几何平均修正,使其更具解释性和丰富的含义,并命名为几何平均连接性指数(GMCI)。新的分子连接性指数用于一组含3-8个碳原子的烷烃7种性质的QSAR／QSPR研究,统计结果表明,由几何平均连接性指数所建模型普遍比传统的分子连接性指数所建模型要好。
|
| 关 键 词： | 分子连接性指数 几何平均连接性指数 QSAR／QSPR 烷烃 |
| 文章编号： | 1001-4160（2007）01-61-68 |
| 修稿时间： | 2006-10-302006-12-28 |
GMCI: a modified molecular connectivity index |
| |
| Yin Chunsheng,Guo Weimin,Lu Chunhui. GMCI: a modified molecular connectivity index[J]. Computers and Applied Chemistry, 2007, 24(1): 61-68 |
| |
| Authors: | Yin Chunsheng Guo Weimin Lu Chunhui |
| |
| Affiliation: | School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China |
| |
| Abstract: | The present study intend to modify the molecular connectivity index developed by Kier and Hall and provide a more perfect molecular characterization and molecular design technique. According to the definition of the molecular connectivity index, a modified molecular connectivity index having more meaningful interpretation, here named geometrical mean connectivity index (GMCI), was proposed for the first time. The usefulness of the new index in QSAR/QSPR study was verified by its correction with a number of C3-C8 alkanes and the statistical results of the developed models demonstrated that the modified index have a comparable quality to the traditional molecular connectivity index. |
| |
| Keywords: | molecular connectivity index geometrical mean connectivity index (GMCI) QSAR/QSPR alkanes |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
|
