کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10593284 | 981806 | 2013 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Comprehending renin inhibitor's binding affinity using structure-based approaches
ترجمه فارسی عنوان
به دست آوردن ارتباط وابستگی مهارکننده رنین با استفاده از رویکردهای مبتنی بر ساختار
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
چکیده انگلیسی
The performance of several structure-based design (SBD) approaches in predicting the binding affinity of diverse small molecule inhibitors co-crystallized to human renin was assessed to ascertain the modeling tool and method of choice required when dealing with structure-based lead optimization projects. Most of the SBD approaches investigated here were able to provide qualitative guidance, but quantitative accuracy as well as decisive discrimination between [in]actives is still not within reach. Such an outcome suggests that the current methods need improvement to capture the overall physics of the binding phenomenon for consistent applications in a lead optimization setting.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 23, Issue 24, 15 December 2013, Pages 6667-6672
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 23, Issue 24, 15 December 2013, Pages 6667-6672
نویسندگان
Govindan Subramanian, Shashidhar N. Rao,