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. Author manuscript; available in PMC: 2013 Jun 25.
Published in final edited form as: J Chem Inf Model. 2012 May 29;52(6):1637–1659. doi: 10.1021/ci300009z

Figure 5.

Figure 5

Different CYP-mediated metabolic pathways and model predictions of atomoxetine (labeling scheme detailed in Figure 2). RS-Predictor models with QC descriptors are shown to increase the prediction accuracy of the primary observed 2D6 and 3A4-mediated aromatic ring metabolite relative to models without them. The SMARTCyp model is shown to have high preference to predict nitrogen-based reactions, identifying the primary 2C9, and secondary 2D6,3A4-mediated N-dealkylation metabolite in the first rank-position and non-observed sites of N-hydroxylation and N-dealkylation in the second and third rank-positions respectively.