QSAR study on the antinociceptive activity of some morphinans

Guillermo Ramírez-Galicia, Ramón Garduño-Juárez, Bahram Hemmateenejad, Omar Deeb, Myrna Deciga-Campos, Juan Carlos Moctezuma-Eugenio

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Quantitative structure-activity relationship studies were performed to describe and predict the antinociceptive activity of 31 morphinan derivatives reported by the US Drug Evaluation Committee in 2005 and 2006. From these, three data sets were constructed and several models were calculated following the multiple linear regression and Leave-One-Out Cross-Validation (LOO-CV) tests. In general, these models achieved good descriptive power (approximately 92%) as well as predictive power (approximately 76%), but were unable to predict an external validation set of morphinan derivatives. When artificial neural networks were applied to these models, an improvement of the predictive and external validation values was obtained. It was observed that the results of the NN models are significantly better that those obtained by multiple linear regression. In spite that the problem under investigation can be handled adequately by a linear model, a neural network does bring slight improvements in the predictive power. © 2007 The Authors.
Original languageAmerican English
Pages (from-to)53-64
Number of pages46
JournalChemical Biology and Drug Design
DOIs
StatePublished - 1 Jul 2007
Externally publishedYes

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Morphinans
Quantitative Structure-Activity Relationship
Linear Models
Pharmacy and Therapeutics Committee
Drug Evaluation
Linear regression
Derivatives
Neural networks
Pharmaceutical Preparations

Cite this

Ramírez-Galicia, G., Garduño-Juárez, R., Hemmateenejad, B., Deeb, O., Deciga-Campos, M., & Moctezuma-Eugenio, J. C. (2007). QSAR study on the antinociceptive activity of some morphinans. Chemical Biology and Drug Design, 53-64. https://doi.org/10.1111/j.1747-0285.2007.00530.x
Ramírez-Galicia, Guillermo ; Garduño-Juárez, Ramón ; Hemmateenejad, Bahram ; Deeb, Omar ; Deciga-Campos, Myrna ; Moctezuma-Eugenio, Juan Carlos. / QSAR study on the antinociceptive activity of some morphinans. In: Chemical Biology and Drug Design. 2007 ; pp. 53-64.
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Ramírez-Galicia, G, Garduño-Juárez, R, Hemmateenejad, B, Deeb, O, Deciga-Campos, M & Moctezuma-Eugenio, JC 2007, 'QSAR study on the antinociceptive activity of some morphinans', Chemical Biology and Drug Design, pp. 53-64. https://doi.org/10.1111/j.1747-0285.2007.00530.x

QSAR study on the antinociceptive activity of some morphinans. / Ramírez-Galicia, Guillermo; Garduño-Juárez, Ramón; Hemmateenejad, Bahram; Deeb, Omar; Deciga-Campos, Myrna; Moctezuma-Eugenio, Juan Carlos.

In: Chemical Biology and Drug Design, 01.07.2007, p. 53-64.

Research output: Contribution to journalArticle

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Ramírez-Galicia G, Garduño-Juárez R, Hemmateenejad B, Deeb O, Deciga-Campos M, Moctezuma-Eugenio JC. QSAR study on the antinociceptive activity of some morphinans. Chemical Biology and Drug Design. 2007 Jul 1;53-64. https://doi.org/10.1111/j.1747-0285.2007.00530.x