Figure 12.

Actual (x-axis) vs DeepRelations-predicted (y-axis) affinity changes when introducing functional-group substitutions [R₁, R₂, or both in (A)] to lead compounds for JAK2. The three predictors are as follows: (B) predicted affinity change $\Delta \text{p}{\widehat{K}}_{\text{d}}$; (C) group-decomposed affinity change $\Delta \text{p}{\widehat{K}}_{\text{d}}^{\text{R}}$ using all protein residues and the substituent group R alone; and (D) group-decomposed affinity change $\Delta \text{p}{\widehat{K}}_{\text{d}}^{\text{R}}$ using estimated protein binding residues and the substituent group R alone.