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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)

Input Ports

: Table containing the macromolecule(s)
: Table containing the molecule(s) to dock

Output Ports

: Table containing the docking result(s)

Popular Predecessors

Popular Successors

Views

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Workflows

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Developers

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Installation

To use this node in KNIME, install the extension LigandScout Extensions for the KNIME Workbench from the below update site following our NodePit Product and Node Installation Guide:

v5.3

A zipped version of the software site can be downloaded here.

Plugin provider: InteLigand GmbH

Plugin version: 1.9.3

On NodePit since: 2024-07-09

Last update: 2024-12-20

KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0

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