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Table 4 Overview of Maestro and MOE preparation schemes for targets and datasets. This table shows comparable settings for preparing the input

From: Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization

 

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