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. Author manuscript; available in PMC: 2022 Oct 22.
Published in final edited form as: J Chem Inf Model. 2021 Oct 27;61(11):5535–5549. doi: 10.1021/acs.jcim.1c01078

Table 6:

AUC Value for Docking Against MCR, GCR and ANDR.

Receptor Name Flexible CDOCKERa Flexible CDOCKERb DOCKc
MCR 58.20 39.53 36.29
GCR 65.76 53.83 43.92
ANDR 55.60 47.73 51.06
a

Solvation free energy is calculated using FACTS implicit solvent model.

b

Solvation free energy is calculated using a distance dielectric constant of 3r.

c

AUC values as reproted in the original DUD-E paper.59