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Database List

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The Database List node creates references to LigandScout screening databases (ldb). The output table can be used as input for the "IScreen" and "Activity Profiling" nodes.

Options

Active Databases

Input Filename
Screening database (.ldb) that should be used as input for virtual screening or activity profiling. The molecules in this database will be treated as actives, which is relevant for the ROC Curve view and the activity profiling heat map view.

Decoy Databases

Input Filename
Screening database (.ldb) that should be used as input for virtual screening or activity profiling. The molecules in this database will be treated as decoys, which is relevant for the ROC Curve view and the activity profiling heat map view.

Remote Database

Overview
Remote databases are used for virtual screening and activity profiling on remote HPC clusters. This settings tab lists all remote .ldb databases of a connected LigandScout Server instance.
Add to Actives
Adds the selected remote databases to the list of active databases.
Add to Decoys
Adds the selected remote databases to the list of decoy databases.

Output Ports

Icon
Table containing the LDB file references. Use as input for the "IScreen" and "Activity Profiling" nodes.

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

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Developers

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