کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10596032 | 981892 | 2013 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational modeling and design of renin inhibitors
ترجمه فارسی عنوان
مدل سازی محاسباتی و طراحی مهارکننده های رنین
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
چکیده انگلیسی
The recently introduced field-based QSAR was employed to develop robust quantitative 3D QSAR models to comprehend the activity of several structurally diverse classes of small molecule renin inhibitors reported in literature. A reasonable predictive model with an r2 (pred) of â¼0.67 and rmse of 0.79 was achieved for an external validation set of â¼150 compounds centered on the model developed using â¼450 training set compounds. Based on the developed 3D QSAR models and additional insights gained from reported X-ray structures, opportunity for activity improvements in the [aza]indole scaffold was explored using a carefully designed virtual library of â¼2300 compounds. The potential for success of such combined structure-guided and ligand-based approach was justified when the resulting prediction was compared against a representative with supporting experimental results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 23, Issue 2, 15 January 2013, Pages 460-465
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 23, Issue 2, 15 January 2013, Pages 460-465
نویسندگان
Govindan Subramanian,