کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10337287 692786 2005 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Topological models for the prediction of HIV-protease inhibitory activity of tetrahydropyrimidin-2-ones
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Topological models for the prediction of HIV-protease inhibitory activity of tetrahydropyrimidin-2-ones
چکیده انگلیسی
Relationship between the topological indices and HIV-protease inhibitory activity of tetrahydropyrimidine-2-ones has been investigated. Three topological indices, Wiener's index-a distance based topological descriptor, Zagreb group parameter-an adjacency based topological descriptor and eccentric connectivity index-an adjacency-cum-distance based topological descriptor were used for the present investigations. A dataset comprising of 80 substituted tetrahydropyrimidine-2-one analogues was selected for the present studies. The values of the Wiener's index, Zagreb group parameter and eccentric connectivity index for each of the 80 compounds comprising the dataset were computed using an in-house computer program. The dataset was divided randomly into training and test sets. Resultant data was analyzed and suitable models were developed after identifying the active ranges in the training set. Subsequently, a biological activity was assigned to each of the compound involved in the test set using these models, which was then compared with the reported HIV-protease inhibitory activity. Accuracy of prediction using these models was found to vary from a minimum of ∼86% to a maximum of ∼88%.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Graphics and Modelling - Volume 23, Issue 4, January 2005, Pages 339-345
نویسندگان
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