Table 2. Summary of benchmarking results.

All reported values are in units of kcal/mol. The root mean square error (RMSE) and mean unsigned error (MUE) were calculated with respect to the linear model $\mathrm{\Delta }{G}_{bind}^{ABFE}+\mathrm{\Delta }{G}_{reorg}$ , where $\mathrm{\Delta }{G}_{reorg}$ is calculated as $⟨\mathrm{\Delta }{G}_{exp}-\mathrm{\Delta }{G}_{bind}^{ABFE}⟩$. The average difference between $\mathrm{\Delta }{G}_{exp}$ and $\mathrm{\Delta }{G}_{bind}^{ABFE}$ is shown in the last column.

Kinase	# Compounds	MUE	RMSE	${\displaystyle \left|⟨\mathbf{\Delta }{\mathit{G}}_{\mathit{e}\mathit{x}\mathit{p}}-\mathbf{\Delta }{\mathit{G}}_{\mathit{b}\mathit{i}\mathit{n}\mathit{d}}^{\mathit{A}\mathit{B}\mathit{F}\mathit{E}}⟩\right|}$
CDK2	6 (type-I)	0.71	1.03	1.89
JNK1	5 (type-I)	0.37	0.44	1.29
MAPK14	9 (type-11/2)	0.47	0.64	0.2
ABL1	6 (type-II)	1.47	1.57	1.26