一种新的拓扑指数用于手性化合物的构效关系研究  

Studies on Quantitative Structure-Activity/Property Relationships of Chiral Compounds by a New Topological Index

作　　者：刘东[1,2] 章文军[1] 许禄[2] 

机构地区：[1]河北工业大学化工学院应用化学系,天津300130 [2]中国科学院长春应用化学研究所,长春130022

出　　处：《分析化学》2009年第4期543-547,共5页Chinese Journal of Analytical Chemistry

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。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 m^x. 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 the model obtained by using artificial neural networks, the method of cross-validation has been used. The results show that the prediction model is stable, and much better than that obtained by using multiple regression analysis.

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 

分 类 号：O641.1[理学—物理化学]