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CHA Filter

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The CHA Filter node processes a list of pharmacophore models to only keep the unique ones. This filtering is based on the feature types and the involved atoms from the ligand. Only the first occurence of a pharmacophore model is kept, but all its occurance indexes are listed in the output table view. The output is a sublist of pharmacophore models that can be used for the common hits approach (CHA) analysis.

Options

Settings

Minimum frequency of output pharmacophore models
Defines the minimum value for which a unique pharmacophore model must be observed not to be filter out.
(Default: 1)
Maximum number of output pharmacophore models
Defines the maximum number of unique pharmacophore models allowed to be in the output table.
(Default: 10)

Unique Feature Identification

Defines the elements composing the serial for each pharmacophore feature. The serial is composed of the type of the pharmacophore interaction (Hydrophobic, hydrogen-bond donor, ...) plus an identifier for the Ligand and/or for the protein.
Ligand side
Defines the identifier for the Ligand interacting partner. The identifier can be all the involved atoms, the molecule name or nothing.
(Default: all the involved atoms)
Protein side
Defines the identifier for the protein interacting partner. The identifier can be all the involved atoms, the residue name or nothing.
(Default: the residue name)

Input Ports

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Table containing pharmacophore models

Output Ports

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Table containing the unique pharmacophore models

Best Friends (Incoming)

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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