Fig. 8
From: A multitask GNN-based interpretable model for discovery of selective JAK inhibitors
The atom weight visualization of the lead compound 17a. Three areas (A, B, C) were chosen to be modified for the selective JAK1 inhibitor design. Atom_mean represented the average of the atom weights in the highlighted region in red and the deeper the color in the graph is, the higher the value of the atom weights is. The table in the figure exhibited some of the atom weight values with their atom indexes and the predicted IC50 values