Figure 2.

Comparison of computed attributions obtained for a complex of HSP90 with an analogue of benzamide tetrahydro-4H-carbazol-4-one (PDB code: 3D0B) by the three models: Clash detector (1A and 1B), Pose classifier (2A and 2B), and K_DEEP (3A and 3B). Pictures on the top row show the attributions for the protein and ligand occupancy channels, in red and blue, respectively. The bottom row focuses on particular interactions. 1B shows a clash between the ligand and the leucine and the attributions for the occupancy channels of protein and ligand (red and blue). 2B and 3B show the hydrogen bond between the benzamide moiety in the ligand and the aspartate (D93) residue in the protein. Attributions for the ligand donor channel are shown in pink, while for the protein acceptor channel, the attributions are shown in blue.