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

作者：Noorizadeh H^*; Sobhan Ardakani S; Raoofi F; Noorizadeh M; Mortazavi S S; Ahmadi T; Pournajafi K

来源：Drug Testing and Analysis, 2013, 5(5): 315-319.

DOI：10.1002/dta.325

• drug metabolism
• two-dimensional liquid chromatography
• genetic algorithm
• partial least square
• Levenberg -Marquardt artificial neural network

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 R2 value (determination coefficient between observed and predicted values) for all compounds, which was superior to GA-PLS models.

• 出版日期2013-5