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Summed Boltzmann weights of the simulations starting from either PPD70 (P) or CHZ170 (C) template structures for the aryloxypropanolamines (numbered 1–9 for the training set, 10–17 for the test set) within the final CYP 2D6 LIE model, which includes results of simulations starting from both the PPD70 and CHZ170 template structures.
