03_​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

• Component Input3 ×
• Component Output3 ×
• Column Selection Configuration2 ×
• RDKit Fingerprint2 ×
• Column Filter1 ×
• Show all 18 nodes

Extensions

• FeatureKNIME Base nodes
• FeatureKNIME Distance Matrix
• FeatureKNIME JavaScript Views (Labs)
• FeatureKNIME Quick Forms
• FeatureRDKit Nodes Feature

Links

• No links available