TeachOpenCADD Workflow 6: Maximum common substructures
In order to visualize shared scaffolds and thereby emphasize the extent and type of chemical similarities or differences of a compound cluster, the maximum common substructure (MCS) can be calculated and highlighted.
In this workflow, the MCS for the largest cluster from previously clustered compounds (TeachOpenCADD Workflow 5) is calculated using the FMCS algorithm.
Workflow
TeachOpenCADD_Workflow6_Maximum_common_substructure
Used extensions & nodes
Created with KNIME Analytics Platform version 5.2.3
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KNIME AG, Zurich, Switzerland
Version 5.2.0
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KNIME AG, Zurich, Switzerland
Version 5.2.2
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KNIME AG, Zurich, Switzerland
Version 5.2.1
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Novartis
Version 4.9.1
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