Table 1 Data preparation steps for the SOM model
From: In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network
Step | Example: reactants >> metabolites |
|---|---|
Reaction |
|
Original SMIRKS | O=C(C1=CC(Br)=CC(Br)=C1N)O.O=C(C2OCC(C(C2O)O)O)O >> BrC3=CC(Br)=C(C(C(OC4OC(C(O)C(O)C4O)C(O)=O)=O)=C3)N |
Atom-Mapping SMIRKS | [O:1]=[C:2]([OH:3])[C:4]1=[CH:5][C:6]([Br:7])=[CH:8][C:9]([Br:10])=[C:11]1[NH2:12].[O:13]=[C:14]([OH:15])[CH:16]1[O:17][CH*:18][CH:19]([OH:20])[CH:21]([OH:22])[CH:23]1[OH:24] >> [Br:7][C:6]1=[CH:8][C:9]([Br:10])=[C:11]([NH2:12])[C:4]([C:2]([O:3][CH:18]2[O:17][CH:16]([C:14]([OH:15])=[O:13])[CH:23]([CH:21]([CH:19]2[OH:20])[OH:22])[OH:24])=[O:1])=[CH:5]1 |
