کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1393217 1501193 2010 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Three dimensional pharmacophore modelling for c-Kit receptor tyrosine kinase inhibitors
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Three dimensional pharmacophore modelling for c-Kit receptor tyrosine kinase inhibitors
چکیده انگلیسی

Three Dimensional Pharmacophore model was developed based on 24 currently available c-Kit inhibitors. The best pharmacophore model (Hypo1) consists of four features namely one hydrogen bond acceptor, one hydrophobic point and two ring aromatics. The correlation coefficient, root mean square deviation and cost difference were 0.973, 0.729 and 100.989 respectively, suggesting that a highly predictive pharmacophore model was successfully obtained. The application of the model shows great success in predicting the activities of 40 known c-Kit inhibitors in our test set with a correlation coefficient of 0.709 with a cross validation of 95% confidence level. Accordingly, our model is reliable in identifying new compounds as c-Kit inhibitors.

Three Dimensional Pharmacophore model was developed based on 24 currently available c-Kit inhibitors. The best pharmacophore model (Hypo1) consists of four features namely one hydrogen bond acceptor, one hydrophobic point and two ring aromatics. The correlation coefficient, root mean square deviation and cost difference were 0.973, 0.729 and 100.989 respectively, suggesting that a highly predictive pharmacophore model was successfully obtained. The pharmacophore model generated can be used as three dimensional query in database searches to design new molecules and predicting their activity.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: European Journal of Medicinal Chemistry - Volume 45, Issue 1, January 2010, Pages 393–404
نویسندگان
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