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. 2020 Sep 12;30(1):31–43. doi: 10.1002/pro.3934

TABLE 2.

Choosing a docking engine

AutoDock4 AutoDockGPU AutoDock Vina ADFR ADCP
Rapid docking of drug‐like molecules
Very flexible ligands? (>20 torsions)
Flexible macrocycle
Is the ligand a peptide?
Are waters important for binding?
Is the binding site flexible?
Is there a metal ion in the site?
Covalent inhibitor (known site)?
Covalent inhibitor (unknown site)?
Anchored docking