AutoDock Vina

The AutoDock Vina node enables docking experiments via AutoDock Vina.

Options

Settings

Exhaustiveness

Set the exhaustiveness of the global search. A greater exhaustivness value will lead to an increased computation time.
(Default: 8)

Max. num. of modes

Set the maximum number of binding modes to generate.
(Default: 9)

Max. energy difference

Set the maximum energy difference between the best binding mode and the worst one displayed, in kcal/mol.
(Default: 3)

Active Site Selection

All active sites for which the node should consider for the docking process.
(Default: The biggest active site)

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