کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1397929 | 1501201 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
GRIND-based 3D-QSAR and CoMFA to investigate topics dominated by hydrophobic interactions: The case of hERG K+ channel blockers
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The study compares GRIND-based 3D-QSAR and CoMFA [A. Cavalli, E. Poluzzi, F. De Ponti, M. Recanatini, J. Med. Chem, 45(2002), 3844–53] to investigate a biological topic dominated by hydrophobic interactions, e.g. hERG K+ channel blocking activity.As expected, models are found by both methods and there is a fine agreement between statistical and graphical results as well. However, a closer inspection revealed that failures in the prediction of hERG blocking activity for lipophilic compounds were registered for both methods. The study explores the reasons for these failures which are strongly dependent on the chosen method, and gives some suggestions to handle with these topics.
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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: European Journal of Medicinal Chemistry - Volume 44, Issue 5, May 2009, Pages 1926–1932
Journal: European Journal of Medicinal Chemistry - Volume 44, Issue 5, May 2009, Pages 1926–1932
نویسندگان
Giuseppe Ermondi, Sonja Visentin, Giulia Caron,