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Fingerprints and Similarity Search

04_SimilaritySearch

In this exercise we expand our results by finding building blocks similar to those we selected in the previous exercise (03_Clustering).

The catalog of building blocks is taken from : https://zinc15.docking.org/catalogs/enaminebbe/substances/

We will first calculate the fingerprints from the compounds and the building blocks. To ensure that the settings for this calculation are the same we will create and use a shared component. Then we perform a similarity search and end with a final selection and annotation step.







Similarity SearchIn this exercise we expand our results by finding similar building blocks for the interesting compounds found in the previous exercise. Generatefingerprints Similarity Search Column Filter RDKit FunctionalGroup Filter RDKit Canon SMILES ReferenceRow Filter Generatefingerprints Final selectionand annotation RDKit From Molecule Table Reader File Reader(Complex Format) Joiner RDKit Moleculeto SVG Similarity SearchIn this exercise we expand our results by finding similar building blocks for the interesting compounds found in the previous exercise. Generatefingerprints Similarity Search Column Filter RDKit FunctionalGroup Filter RDKit Canon SMILES ReferenceRow Filter Generatefingerprints Final selectionand annotation RDKit From Molecule Table Reader File Reader(Complex Format) Joiner RDKit Moleculeto SVG

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

Download Workflow
Created by: glandrum
Created at: 2020-05-19
On NodePit since: 2023-09-08
Last update: 2024-12-17
Created with KNIME version: v4.7.7
Tags: ChemistryShared ComponentsLife SciencesSimiliarity SearchEducation

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