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The upper panel shows the percentages of drug-metabolite pairs sharing 1, 2, 3 or more enzymes respectively for pairs with Tanimoto scores higher than 0.9 (left) and random pairs (right). The lower panel illustrates the docking of dihydroneopterin aldolase (2DHN) with its natural metabolite 7,8-dihydroneopterin (C04874, cyan sticks) and its structural analog 7,8-dihydrobiopterin (DB04400, pink sticks).
