Pharmacophore/Molecule Clustering

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

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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)

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