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MCSS 1-3

Maximum Common Substructure Search (MCS)

Create all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds that aren't included in this group. List the MCS groups that contain a compound of interest. Create all the groups with the option limiting each compound to at most one MCS group and present the structures in these groups in a matrix.

[Requires: Canvas]

Maximum Common Substructure Search (MCS): Create all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds that aren't included in this group. List the MCS groups that contain a compound of interest.Create all the groups with the option limiting each compound to at most one MCS group and present the structures in these groups in a matrix.[Requires: Canvas]Select a specific compound you are interested inGroups that contain this compoundFoundgroups- SMARTS, sizeMCS groups containing a specific compoundQuery as first rowAll possible groupsPropertiesMCS groups identifiedGroupsMCS sizeMCS IDFirst MCS groupMCS size > groupInspect the first group membersMCS SMARTS pattern2D viewCompounds that aren't included in the first MCS groupCompound of interest2D viewFind this compound in the groupsMCS IDMCS IDSet of congeneric ligandsMCS group unique IDRow Filter Lookup andAdd Columns Row Filter Extract Properties Table Viewer Concatenate Maximum CommonSubstructure Search Extract Properties Table Viewer GroupBy Sorter Group MAE Row Filter Sorter Table Viewer Ungroup MAE Extract Properties MAE-to-Smiles Compare Ligand Sets Table Viewer MAE-to-Smiles Table Viewer MAE-to-Smiles Compare Ligand Sets Set MAE Properties Extract Properties Molecule Reader(to MAE) Column Combiner Maximum Common Substructure Search (MCS): Create all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds that aren't included in this group. List the MCS groups that contain a compound of interest.Create all the groups with the option limiting each compound to at most one MCS group and present the structures in these groups in a matrix.[Requires: Canvas]Select a specific compound you are interested inGroups that contain this compoundFoundgroups- SMARTS, sizeMCS groups containing a specific compoundQuery as first rowAll possible groupsPropertiesMCS groups identifiedGroupsMCS sizeMCS IDFirst MCS groupMCS size > groupInspect the first group membersMCS SMARTS pattern2D viewCompounds that aren't included in the first MCS groupCompound of interest2D viewFind this compound in the groupsMCS IDMCS IDSet of congeneric ligandsMCS group unique IDRow Filter Lookup andAdd Columns Row Filter Extract Properties Table Viewer Concatenate Maximum CommonSubstructure Search Extract Properties Table Viewer GroupBy Sorter Group MAE Row Filter Sorter Table Viewer Ungroup MAE Extract Properties MAE-to-Smiles Compare Ligand Sets Table Viewer MAE-to-Smiles Table Viewer MAE-to-Smiles Compare Ligand Sets Set MAE Properties Extract Properties Molecule Reader(to MAE) Column Combiner

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On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: CheminformaticsCanvas

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