04_​SimilaritySearch

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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.

Nodes

• Column Filter1 ×
• Column Resorter1 ×
• Component Input1 ×
• Component Output1 ×
• Constant Value Column1 ×
• File Reader (Complex Format)1 ×
• RDKit Canon SMILES1 ×
• RDKit From Molecule1 ×
• Reference Row Filter1 ×
• Renderer to Image1 ×
• Row Splitter1 ×
• Table Editor (JavaScript)1 ×

Extensions

• FeatureKNIME Base nodes
• FeatureKNIME JavaScript Views (Labs)
• FeatureKNIME SVG Support
• FeatureRDKit Nodes Feature

Links

• No links available