کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1394815 1501185 2010 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Pharmacophore identification and bioactivity prediction for triaminotriazine derivatives by electron conformational-genetic algorithm QSAR method
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Pharmacophore identification and bioactivity prediction for triaminotriazine derivatives by electron conformational-genetic algorithm QSAR method
چکیده انگلیسی

The electron conformational–genetic algorithm (EC–GA) method has been employed as a 4D-QSAR approach to reveal the pharmacophore (Pha) and to predict anticancer activity in the N-morpholino triaminotriazine derivatives. The electron conformational matrices of congruity (ECMCs) identified by electronic and structural parameters are constructed from data of conformational analysis and electronic structure calculation of molecules. Comparing the matrices, electron conformational submatrix of activity (ECSA, Pha) are revealed that are common for these compounds within a minimum tolerance. To predict the theoretical activity of training and test set and to select important variables for describing the activities, genetic algorithm and non-linear least square regression methods were applied. Regression coefficients were found 0.9708 for training and 0.9520 for test set.

The electron–conformational genetic algorithm (EC–GA) method has been employed to reveal the pharmacophore (Pha) and to predict anticancer activity, studying in the class of triaminotriazine derivatives.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: European Journal of Medicinal Chemistry - Volume 45, Issue 9, September 2010, Pages 4157–4168
نویسندگان
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