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. 2023 Jan 26;19(1):e1010812. doi: 10.1371/journal.pcbi.1010812

Fig 14. Both structure information and DDIs are important for GNN.

Fig 14

(A) The sight of GNNs in the second layer is shown in blue as we take the carbon with orange as the center. In this example, a GNN with two layers fails to identify the ring structure of zearalenone. (B) The GNN should preserve local structure information (orange ellipse) (C) The interaction type of ‘blood calcium increased’ between drug pair ‘Carnitine’ and ‘Budesonide’ is caused by their partial significant substructures (elliptical parts).