Studies on Quantitative Structure-Activity/Property Relationships of Chiral Compounds by a New Topological Index
Wen Zhang · CHINESE JOURNAL OF ANALYTICAL CHEMISTRY (CHINESE VERSION) · 2009
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 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.