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04_​Matched Molecular Pairs

04_Matched Molecular Pairs This workflow demonstrates Matched Molecular Pairs (MMP) analysis on a dataset containing molecules that bind to the human serotonin 1a (5-HT1a) receptor. Step 1. Read the data Step 2. Preprocess the chemical structures Step 3. MMP Analysis: Fragmentation and Pairing Step 4. Visualize reasultsof the MMP Analysis fragmentationfind MMPson preprocessed moleculegroup on SMILESNr ofoccurencescanonicalizeSMILESexclude the fingerprintsexclude missing pchembl valuesexclude occurences lower than 10 Speedy SMILESDe-salt Speedy SMILES StripStereochemistry Speedy SMILES StripDouble Bond Geometry MMP MoleculeFragment (RDKit) Fragments to MMPs DuplicateRow Filter GroupBy Column Rename Column Resorter RDKit Canon SMILES Investigate MMPs Table Reader Column Filter Rule-basedRow Filter Row Filter 04_Matched Molecular Pairs This workflow demonstrates Matched Molecular Pairs (MMP) analysis on a dataset containing molecules that bind to the human serotonin 1a (5-HT1a) receptor. Step 1. Read the data Step 2. Preprocess the chemical structures Step 3. MMP Analysis: Fragmentation and Pairing Step 4. Visualize reasultsof the MMP Analysis fragmentationfind MMPson preprocessed moleculegroup on SMILESNr ofoccurencescanonicalizeSMILESexclude the fingerprintsexclude missing pchembl valuesexclude occurences lower than 10 Speedy SMILESDe-salt Speedy SMILES StripStereochemistry Speedy SMILES StripDouble Bond Geometry MMP MoleculeFragment (RDKit) Fragments to MMPs DuplicateRow Filter GroupBy Column Rename Column Resorter RDKit Canon SMILES Investigate MMPs Table Reader Column Filter Rule-basedRow Filter Row Filter

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Created by: alice.krebs
Created at: 2020-12-18
On NodePit since: 2024-01-14
Last update: 2024-11-21
Created with KNIME version: v4.4.1

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