Figure 2.

Schematic illustration of DeepRelations, an intrinsically explainable neural network architecture for predicting compound–protein interactions. Three linked relational modules (Rel-CPI in the small yellow boxes) correspond to three stages of attention focusing. Each module embeds relational features with joint attentions over pairs of protein residues and compound atoms (details on the right). In comparison, DeepAffinity+ has a single module with all relational features lumped together. Both methods are structure-free, and protein structures are just for illustration.