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期刊论文

QSAR study of 4-phenylpiperidine derivatives as μ opioid agonists by neural network method

仇缀百Xing-hai Wanga Yun Tangab* Qiong Xiea Zhui-bai Qiua

European Journal of Medicinal Chemistry 41(2006)226-232,-0001,():

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摘要/描述

A nonlinear QSAR study was conducted on a series of 4-phenylpiperidine derivatives (4PPs) acting as μ opioid agonists by three-layer backpropagation 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.

版权说明:以下全部内容由仇缀百上传于   2006年07月06日 19时15分01秒,版权归本人所有。

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