Pharmacophore/Molecule Clustering

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

Options

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)

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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:

v5.2

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

Plugin provider: InteLigand GmbH

Plugin version: 1.9.3

On NodePit since: 2023-12-06

Last update: 2024-04-19

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

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