Fig. 3.

Validation of important moieties identified by Shapley value. A Scatter plot of Shapley value and the occurrence ratio of kinase inhibitors for each moiety. The indicated features are with high Shapley value and low occurrence ratio. Example of important moieties validated in the protein kinase inhibitor complexes of (B) TK group, FGFR1, and FGFR4 in the FGFR family, C AGC group, AKT1, and PRKG1 in the PKG kinase family, and D CAMK group and PIM1 in the PIM kinase family. The label title of B–D indicate [kinase group, kinase family, PDB code, Ligand ID]