0 ×

AutoDock Vina

LigandScout Extensions for the KNIME Workbench version 1.8.0 by InteLigand GmbH

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

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

Output Ports

Icon
Table containing the docking result(s)

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install LigandScout Extensions for the KNIME Workbench from the following update site:

KNIME 4.3

You don't know what to do with this link? Read our NodePit Product and Node Installation Guide that explains you in detail how to install nodes to your KNIME Analytics Platform.

Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform. Browse NodePit from within KNIME, install nodes with just one click and share your workflows with NodePit Space.

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.