کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7698712 1496568 2016 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Combining DFT and QSAR studies for predicting psychotomimetic activity of substituted phenethylamines using statistical methods
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Combining DFT and QSAR studies for predicting psychotomimetic activity of substituted phenethylamines using statistical methods
چکیده انگلیسی
The DFT-B3LYP method, with the base set 6-31G (d) was used to calculate electronic and charge descriptors. The present study was performed using principal component analysis (PCA), multiple linear regression analysis (MLR) and non-linear multiple regression analysis (MNLR) to predict unambiguous QSAR models of 46 substituted phenethylamines toward psychotomimetic activity. Results showed that the MLR and MNLR predict activity in a satisfactory manner. But among those models, we concluded that the latter one provides a better agreement between calculated and observed values of psychotomimetic activity. Also it shows very good stability towards data variations for the validation methods.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Taibah University for Science - Volume 10, Issue 6, November 2016, Pages 787-796
نویسندگان
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