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03a_​Clustering and MCS

03a_Clustering_and_MCS Bonus material

This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick interesting clusters. Chemical structures were extracted from this publication: https://doi.org/10.1021/acs.jmedchem.9b01658​

03_ClusteringThis exercise shows how to perform hierarchical clustering based on molecular fingerprints and create an interactive view to pick interesting clusters. Chemical structures are extracted from this publication: https://doi.org/10.1021/acs.jmedchem.9b01658​ Bonus content: find the fuzzy MCS of each cluster Node 3Node 5Node 6Node 7Node 14Node 15Node 16Node 30Node 44Node 46Node 55Node 58Node 59Node 60Node 61Node 62Node 64Node 65Node 66 DuplicateRow Filter Renderer to Image RDKit DescriptorCalculation Row Filter Pick compounds RDKit Fingerprint Bit VectorDistances Hierarchical Clustering(DistMatrix) RDKit Canon SMILES Set clusterthreshold Pick interestingcluster Column Filter Table Writer Table Reader Loop End Math Formula Group Loop Start RDKit MCS Row Sampling Column Filter ConstantValue Column Column Appender 03_ClusteringThis exercise shows how to perform hierarchical clustering based on molecular fingerprints and create an interactive view to pick interesting clusters. Chemical structures are extracted from this publication: https://doi.org/10.1021/acs.jmedchem.9b01658​ Bonus content: find the fuzzy MCS of each cluster Node 3Node 5Node 6Node 7Node 14Node 15Node 16Node 30Node 44Node 46Node 55Node 58Node 59Node 60Node 61Node 62Node 64Node 65Node 66 DuplicateRow Filter Renderer to Image RDKit DescriptorCalculation Row Filter Pick compounds RDKit Fingerprint Bit VectorDistances Hierarchical Clustering(DistMatrix) RDKit Canon SMILES Set clusterthreshold Pick interestingcluster Column Filter Table Writer Table Reader Loop End Math Formula Group Loop Start RDKit MCS Row Sampling Column Filter ConstantValue Column Column Appender

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Created by: glandrum
Created at: 2020-05-19
On NodePit since: 2022-05-30
Last update: 2024-11-18
Created with KNIME version: v4.5.2
Tags: Hierarchical ClusteringBit Vector DistancesMolecule DescriptorsInteractive SelectionChemistryLife SciencesEducation

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