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Pharmacophore/Molecule Clustering

LigandScout Extensions for the KNIME Workbench version 1.8.0 by InteLigand GmbH

The Pharmacophore/Molecule Clustering node clusters pharmacophore models and/or molecules (pharmacophore-based similarity).

Options

Settings

Similarity measure
The Pharmacophore RDF-Code similarity uses the similarity of the pharmacophore radial distribution function (RDF). The Pharmacophore Alignment Score uses the Relative Pharmacophore-Fit for measuring the ligand similarity.
(Default: Pharmacophore Alignment Score)
Max. num. conformations
Defines the maximum number of conformations to take from the pool of available ligand conformations.
(Default: 3)
Cluster distance
Specifies the cluster distance. The lower the distance, the greater the number of clusters.
(Default: 0.4)
Cluster distance calculation method
Choose the type of cluster distance to calculate between Maximum, Minimum, or Average.
(Default: Maximum)

Input Ports

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Table containing the pharmacophores
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Table containing the molecules

Output Ports

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Table containing the pharmacophores with a Cluster ID property
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Table containing the molecules with a Cluster ID property

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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