Table 2.

Ligand-centric evaluation (${\mathrm{RMSD}}_{\mathrm{ave}},\pm 1\mathrm{std}.$) for the four different proposed split types in this study.

Split Type	Pearson’s R	RMSE
random	$0.54(\pm 0.01)$	$2.47(\pm 0.05)$
ligand scaffold	$0.47(\pm 0.07)$	$2.58(\pm 0.64)$
protein classes	$0.56(\pm 0.04)$	$2.33(\pm 0.21)$
protein classes balanced	$0.65(\pm 0.01)$	$1.98(\pm 0.07)$