期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2010
卷号：1
期号：3
页码：175-182
出版社：University of Mohammed Premier Oujda
摘要：A quantitative structure-activity relationship (QSAR) model was constructed to predict the electrical conductivity of 46 compounds of monothiophene derivative. In the present stud y where used to establish QSARs based on quantum mechanically derived molecular descriptors, hydrophobicity and steric effects. The structure-activity relationships were discussed by multiple linaire regression (MLR) r =0,91 and neural network (NN) r =0,95. The correlatio n coefficient obtained with MLR and NN is fairly good to evaluate a quantitative model. To test the performance of this model we have used the cross validation method (r =0,85).
