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 the previous workflow 5 is calculated using the FMCS algorithm.
1. Show MCS for largest cluster using the FMCS algorithm
Author:
Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory Landrum, and Andrea Volkamer
Workflow
W6_Maximum_common_substructure
Used extensions & nodes
Created with KNIME Analytics Platform version 4.5.1 Note: Not all extensions may be displayed.
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KNIME AG, Zurich, Switzerland
Version 4.5.0
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KNIME AG, Zurich, Switzerland
Version 4.5.1
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KNIME AG, Zurich, Switzerland
Version 4.5.1
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NIBR
Version 4.5.0
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