Graph former-CL: A novel graph transformer with contrastive learning framework for enhanced drug-drug interaction prediction
Fig 8
Attention mechanism analysis and molecular interpretation.
The left panel shows attention weight heatmaps for different atom pairs. The center panel displays the top attended substructures: benzene ring (0.847 attention, CYP450 binding relevance) and carboxyl group (0.823 attention, metabolic site relevance). The right panel shows mechanism-specific accuracy scores for different DDI types, with CYP450 inhibition achieving 97.8% accuracy. The bottom panel demonstrates a pharmacophore recognition example using Ketoconazole-Midazolam interaction, showing predicted CYP3A4 inhibition mechanism with 0.89 confidence, which has been clinically validated.