کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1363033 | 981501 | 2005 | 6 صفحه PDF | دانلود رایگان |
Various paeonol analogues were synthesized and tested in vitro as inhibitors of platelet aggregation. Structural properties (or descriptors) of paeonol analogues were calculated and the structure–activity relationships were determined. Several multiple linear and nonlinear regression models and back-propagation neural network model were tested and the latter using relative positive charge, hydration energy, and hydrophilic factor as inputs gave the best data fitting with R2 = 0.89 and qpre2=0.66. The correlation coefficient between antiplatelet inhibition activity with an interaction energy between the paeonol compounds with COX-1 enzyme is only 0.39.
Comparison of back-propagation neural network model prediction with data.Figure optionsDownload as PowerPoint slide
Journal: Bioorganic & Medicinal Chemistry - Volume 13, Issue 21, 1 November 2005, Pages 5996–6001