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

Abstract：

:A nonlinear QSAR study was conducted on a series of 4-phenylpiperidine derivatives (4PPs) acting as mu 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.

journal_name

Eur J Med Chem

journal_title

European journal of medicinal chemistry

authors

Wang XH,Tang Y,Xie Q,Qiu ZB

doi

10.1016/j.ejmech.2005.10.017

subject

Has Abstract

pub_date

2006-02-01 00:00:00

pages

226-32

issue

2

eissn

0223-5234

issn

1768-3254

pii

S0223-5234(05)00308-9

journal_volume

41

pub_type

杂志文章

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