کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1364941 981549 2006 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Atom-based 3D-chiral quadratic indices. Part 2: Prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Atom-based 3D-chiral quadratic indices. Part 2: Prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set
چکیده انگلیسی

A quantitative structure–activity relationship (QSAR) study to predict the relative affinities of the steroid ‘benchmark’ data set to the corticosteroid-binding globulin (CBG) is described. It is shown that the 3D-chiral quadratic indices closely correlate with the measured CBG affinity values for the 31 steroids. The calculated descriptors were correlated with biological data through multiple linear regressions. Two statistically significant models were obtained when non-stochastic (R = 0.924 and s = 0.46) as well as stochastic (R = 0.929 and s = 0.46) 3D-chiral quadratic indices were used. A leave-one-out (LOO) approach to model validation is used here; the best results obtained in the cross-validation procedure with non-stochastic (q2 = 0.781) and stochastic (q2 = 0.735) 3D-chiral quadratic indices are better or similar to most of the 3D-QSAR approaches reported so far. These results support the idea that the 3D-chiral quadratic indices may be helpful in prediction of the corticosteroid-binding affinity for new compounds.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry - Volume 14, Issue 7, 1 April 2006, Pages 2398–2408
نویسندگان
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