Figure 3.

Representative heatmap of molecules and putative binding modes for pain

(A) Heatmaps of attention levels on ligand images with high activity value (pKi > 8), low activity value (pKi < 6), and agonist (first column). Putative binding structures of these molecules with the CNR2 receptor are shown in the second to fourth columns. Structural comparison between AlphaFold2 and crystal structure for CNR2 at binding positions is shown in the third and fourth columns.

(B) Heatmaps of attention levels on ligand images with high activity value (pKi > 8), low activity value (pKi < 6), and antagonist (first column). Putative binding structures of these molecules with NK1R receptor are shown in the second to fourth columns. Structural comparison between AlphaFold2 and crystal structure for NK1R at binding positions is shown in the third and fourth columns.