Icon

03_​SimilaritySearch

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.







03_Similarity SearchIn this exercise we expand our results by finding similar building blocks for the interesting compounds found in the previous exercise. Node 45Node 49Node 50Node 51Node 52Node 65Node 66Node 67Node 69Node 70 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 03_Similarity SearchIn this exercise we expand our results by finding similar building blocks for the interesting compounds found in the previous exercise. Node 45Node 49Node 50Node 51Node 52Node 65Node 66Node 67Node 69Node 70 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

Nodes

Extensions

Links

Download

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: 2022-09-15
Last update: 2024-04-28
Created with KNIME version: v4.6.0
Tags: ChemistryShared ComponentsLife SciencesSimiliarity SearchEducation

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!