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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 6.

Figure 6

Different 3A4-mediated metabolic pathways and model predictions of Ochratoxin_a and Azelastine (labeling scheme detailed in Figure 2). For each ligand the inclusion of QC descriptors decreases the predicted rank-position of non-observed sites of non-aromatic ring hydroxylation while simultaneously increasing the rank-position of the observed site of metabolism.