کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1365478 981562 2006 30 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Correlation of blood–brain penetration using structural descriptors
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Correlation of blood–brain penetration using structural descriptors
چکیده انگلیسی

Experimental blood–brain partition coefficients (log BB) for a diverse set of 113 drug molecules are correlated with computed structural descriptors using CODESSA-PRO and ISIDA programs to give statistically significant QSAR models based respectively, on molecular and on fragment descriptors. The linear correlation CODESSA-PRO five-descriptor model has correlation coefficient R2 = 0.781 and standard deviation s2 = 0.123. The ‘consensus model’ of ISIDA gave R2 = 0.872 and s2 = 0.047. The developed models were successfully validated using the central nervous system activity data of an external test set of 40 drug molecules.

QSAR models of log BB for a diverse set of 113 drug molecules were developed employing structural descriptors using CODESSA-PRO and ISIDA approaches. The models were successfully validated using the central nervous system activity data of an external test set of 40 drug molecules.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry - Volume 14, Issue 14, 15 July 2006, Pages 4888–4917
نویسندگان
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