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01_​Example_​for_​using_​MoSS

Substructure Search with MoSS

This flow demonstrates the functionality of the MoSS node for substructure search in molecules.

Substructure Search with MoSSThis flow demonstrates the functionality of the MoSS node. It takes a a bunch of molecules (ideally grouped into a leasttwo classes, e.g. active an inactive) and searches for substructures (fragments) that occur frequently in the "active"molecules and infrequently in the "inactive" molecules.The two Interactive Tables show the hiliting feature: Hiliting one (or several) found fragments hilites the moleculescontainint the fragments in the other table.The MolConverter nodes are used to generate 2D coordinates for the molecules and fragments in order to get 2Ddepictions in the table view.The dataset used in this example workflow was taken from PubChem (http://pubchem.ncbi.nlm.nih.gov/). MoleculesFragmentscombine structuresand activity dataAID 889 (BioAssay data)AID 889 (structures)used for nicestructure depictionsused for nicestructure depictions MoSS Interactive Table Interactive Table Joiner File Reader SDF Reader MolConverter MolConverter Substructure Search with MoSSThis flow demonstrates the functionality of the MoSS node. It takes a a bunch of molecules (ideally grouped into a leasttwo classes, e.g. active an inactive) and searches for substructures (fragments) that occur frequently in the "active"molecules and infrequently in the "inactive" molecules.The two Interactive Tables show the hiliting feature: Hiliting one (or several) found fragments hilites the moleculescontainint the fragments in the other table.The MolConverter nodes are used to generate 2D coordinates for the molecules and fragments in order to get 2Ddepictions in the table view.The dataset used in this example workflow was taken from PubChem (http://pubchem.ncbi.nlm.nih.gov/). MoleculesFragmentscombine structuresand activity dataAID 889 (BioAssay data)AID 889 (structures)used for nicestructure depictionsused for nicestructure depictions MoSS Interactive Table Interactive Table Joiner File Reader SDF Reader MolConverter MolConverter

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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On NodePit since: 2019-11-13
Last update: 2026-05-21
Created with KNIME version: v3.7.1

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