کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
2084552 1545393 2008 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Predicting blood–brain barrier penetration from molecular weight and number of polar atoms
موضوعات مرتبط
علوم زیستی و بیوفناوری بیوشیمی، ژنتیک و زیست شناسی مولکولی بیوتکنولوژی یا زیست‌فناوری
پیش نمایش صفحه اول مقاله
Predicting blood–brain barrier penetration from molecular weight and number of polar atoms
چکیده انگلیسی

A simple three-descriptor model to predict blood–brain barrier is derived from a training set of 78 compounds: log BB = −9.880 × 10−6MW2 + 7.339 × 10−3 MW–0.2268npol−0.1143 (n = 78, r2 = 0.74), where log BB is the logarithm of the ratio of the steady-state concentration of the compound in the brain to concentration in the blood, MW is the molecular weight, npol is the number of polar atoms (oxygen, nitrogen, and attached hydrogen), n is the number of compounds, and r is the correlation coefficient. The model is validated through use of leave-one-out procedure and an external test set (25 compounds). The model is suitable for the rapid prediction of the blood–brain barrier penetration of drug candidates because of its predictive ability and simplicity.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: European Journal of Pharmaceutics and Biopharmaceutics - Volume 70, Issue 2, October 2008, Pages 462–466
نویسندگان
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