Table 4.

Overview of Maestro and MOE preparation schemes for targets and datasets. This table shows comparable settings for preparing the input

	Maestro	MOE
1) Targets preparation	ProtAssign	Protonate 3D
Adding hydrogens and H-bond optimization	“standard”	“default”
Asn and Gln flipping	“standard”	“default”
Protonation/tautomerization states of Asp, Glu, Arg, Lys and His	“standard”	“default”
Number of protomer/tautomer retrieved for Asp, Glu, Arg, Lys and His	one	one
2) Dataset (bioactives and decoys) preparation	Ligprep	wash and minimize
Minimization	yes	yes
Number of protomer/tautomer retrieved	one	one
Input chirality retained	yes	yes