ArcDFI: Attention regularization guided by CYP450 interactions for predicting drug-food interactions
Fig 5
Analysis on ArcDFI’s Compound-CYP Interaction Block for drug-food compound pair Midazolam and Berberine.
(a), (b): Attention weights and highlighted compound substructures extracted from ArcDFI’s Compound-CYP Interaction Block head related to substrate-type interactions for Midazolam, respectively. (c), (d): Attention weights and highlighted compound substructures extracted from ArcDFI’s Compound-CYP Interaction Block head related to inhibition-type interactions for Midazolam, respectively. (e), (f): Attention weights and highlighted compound substructures extracted from ArcDFI’s Compound-CYP Interaction Block head related to substrate-type interactions for Berberine, respectively. (g), (h): Attention weights and highlighted compound substructures extracted from ArcDFI’s Compound-CYP Interaction Block head related to inhibition-type interactions for Berberine, respectively.