کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1400083 | 1501239 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
QSAR study of 4-phenylpiperidine derivatives as μ opioid agonists by neural network method
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
A nonlinear QSAR study was conducted on a series of 4-phenylpiperidine derivatives (4PPs) acting as μ opioid agonists by three-layer back-propagation neural network (NN) method. At first a variety of molecular descriptors were calculated and then selected with two-stage least squares combining partial least squares (PLS) method. The selected four molecular descriptors, out of 292 ones, were correlated with the known analgesic activities of 38 4PPs by NN method. The established QSAR model was further validated by five additional 4PPs, as an external testing set. Moreover, a pharmacophore model was hypothesized based on the results, which would be helpful for structural optimization of 4PPs.
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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: European Journal of Medicinal Chemistry - Volume 41, Issue 2, February 2006, Pages 226–232
Journal: European Journal of Medicinal Chemistry - Volume 41, Issue 2, February 2006, Pages 226–232
نویسندگان
Xing-hai Wang, Yun Tang, Qiong Xie, Zhui-bai Qiu,