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Pharmacophore/Molecule Alignment

The Pharmacophore/Molecular Alignement node aligns pharmacophore models and/or molecules (pharmacophore-based alignment).

Options

Settings

Align flexibly: Performs a flexible alignment.
(Default: disabled)
Interrupt if unalignable: Stops the execution if there are non-alignable elements.
(Default: disabled)

Input Ports

: Table containing the pharmacophores for the alignment
: Table containing the molecules for the alignment

Output Ports

: Table containing the aligned output pharmacophores
: Table containing the aligned output molecules
: Table containing the pharmacophores which could not be aligned
: Table containing the molecules which could not be aligned

Popular Predecessors

PDB Reader17 %
Ligand Preparation13 %
Pharmacophore/Molecule Clustering9 %
Structure-based Pharmacophore Creator4 %
AutoDock Vina4 %
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Popular Successors

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Installation

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:

v5.3

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

Plugin provider: InteLigand GmbH

Plugin version: 1.9.3

On NodePit since: 2024-07-09

Last update: 2024-12-20

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

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