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| 一种新的拓扑指数用于手性化合物的构效关系研究 | |
| 引用本文： | 刘东,章文军,许禄.一种新的拓扑指数用于手性化合物的构效关系研究[J].分析化学,2009,37(4). |
| 作者姓名： | 刘东 章文军 许禄 |
| 作者单位： | 1. 河北工业大学化工学院应用化学系,天津,300130;中国科学院长春应用化学研究所,长春,130022 2. 河北工业大学化工学院应用化学系,天津,300130 3. 中国科学院长春应用化学研究所,长春,130022 |
| 摘 要： | 为了研究羟酸类和氨基酸类手性化合物的构效关系,本实验引进了手性乘积算法:P＝(1-b/a)(1-c/b)(1-a/c)(1-a/d),其中a、b、c和d分别为与分子中手性中心碳原子4个不同连接片断手性eAm指数和分子连接性指数mx的计算值,并考察了所得参数与羟酸类和氨基酸类化合物手性薄层色谱保留指数的相关性.为了评定所得预测模型的稳定性,文中运用了交叉验证法.结果表明,由人工神经网络方法(BP法)所得数学模型比较稳定,且明显优于多元回归分析结果. |
| 关 键 词： | 手性化合物 构效关系 人工神经网络 多元回归分析 交叉验证 |
Studies on Quantitative Structure-Activity/Property Relationships of Chiral Compounds by a New Topological Index |
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| LIU Dong,ZHANG Wen-Jun,XU Lu.Studies on Quantitative Structure-Activity/Property Relationships of Chiral Compounds by a New Topological Index[J].Chinese Journal of Analytical Chemistry,2009,37(4). | |
| Authors: | LIU Dong ZHANG Wen-Jun XU Lu |
| Affiliation: | Hebei University of Technology;Tianjin 300130;Changchun Institute of Applied Chemistry;Chinese Academy of Sciences;Changchun 130022 |
| Abstract: | For the studies on quantitative structure-activity/property relationships (QSAR/QSPR) of hydroxyl acids and amino acids,the algorithm of chirality product P was introduced:P=(1-b/a)(1-c/b)(1-a/c)(1-a/d),where a,b,c,and d are the values of chirallity indices eAm and mx. To take the values derived based on above indices as the parameters,the relationships between the structures of 16 hydroxyl acids and amino acids and their chiral high-pressure thin-layer chromatographic data have been observed. For verifying... |
| Keywords: | Chiral compounds quantitative structure-activity/property relationship artificial neural networks multiple regression analysis cross-validationj |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ | |
