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Drug Test Anal. 2013 May;5(5):315-9. doi: 10.1002/dta.325. Epub 2011 Oct 19.

Application of artificial neural network to predict the retention time of drug metabolites in two-dimensional liquid chromatography.

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  • 1Department of Chemistry, Ilam Branch, Islamic Azad University, Ilam, Iran.


Genetic algorithm and partial least square (GA-PLS) and Levenberg-Marquardt artificial neural network (L-M ANN) techniques were used to investigate the correlation between retention time and descriptors for drug metabolites which obtained by two-dimensional liquid chromatography. The applied internal (leave-group-out cross validation (LGO-CV)) and external (test set) validation methods were used for the predictive power of four models. Both methods resulted in accurate prediction whereas more accurate results were obtained by L-M ANN model. The best model obtained from L-M ANN showed a good R(2) value (determination coefficient between observed and predicted values) for all compounds, which was superior to GA-PLS models.

Copyright © 2011 John Wiley & Sons, Ltd.

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