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240403 search for similar molecules

This worfklow takes a hitlist from a primary screen,
This worfklow takes a hitlist from a primary screen,and then looks for similar molecules in a reference library.The similar molecules are presented as a concatenated listof identifiers and corresponding Tanimoto similarities.The fingerprint used is ECFP-4 It is important for using the SimilaritySearch nodethat the fingerprint columns to becompared have exactly the same name,otherwise they will not appear in the Similarity Search node input filter atall.Rename them always to the same name(here "fingerprint") In the similarity search node,make sure you select a Neighbour Countof listed similars that is high enough(default 1, here set to 100). Otherwise youwill only get the most similar compoundlisted. Node 123Node 124Node 125Node 126Node 127Node 128Node 129Node 130hitlistNode 141Node 142reference library Fingerprints Fingerprints Column Renamer Column Renamer Similarity Search GroupBy Round Double Column Renamer File Reader Molecule Type Cast Molecule Type Cast File Reader This worfklow takes a hitlist from a primary screen,and then looks for similar molecules in a reference library.The similar molecules are presented as a concatenated listof identifiers and corresponding Tanimoto similarities.The fingerprint used is ECFP-4 It is important for using the SimilaritySearch nodethat the fingerprint columns to becompared have exactly the same name,otherwise they will not appear in the Similarity Search node input filter atall.Rename them always to the same name(here "fingerprint") In the similarity search node,make sure you select a Neighbour Countof listed similars that is high enough(default 1, here set to 100). Otherwise youwill only get the most similar compoundlisted. Node 123Node 124Node 125Node 126Node 127Node 128Node 129Node 130hitlistNode 141Node 142reference library Fingerprints Fingerprints Column Renamer Column Renamer Similarity Search GroupBy Round Double Column Renamer File Reader Molecule Type Cast Molecule Type Cast File Reader

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

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Created by: inmai
Created at: 2024-03-25
On NodePit since: 2024-04-03
Last update: 2024-11-21
Created with KNIME version: v5.2.1
Tags: Tanimoto similarityHigh throughput screening

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