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02_​Select_​Followup_​Compounds

Select compounds for validation assay.

This workflow demonstrates the second step of a high-throughput screening hitlist triaging workflow: picking a subset of actives from the primary assay that should be sent to a validation assay.

Read data and generate fingerprints Pick diverse seeds Create and download Excel Pick Neighbors ofThose Manual Filter Selecting compounds for validation This workflow demonstrates the second step of a high-throughput screening hitlist triaging workflow: picking a subset of actives from the primary assay thatshould be sent to a validation assay.This uses a straightforward algorithm to identify an interesting subset: An initial diverse pick of a smallish number of compounds is supplemented withcompounds that are similar to the diverse actives. This attempts to ensure good coverage of the chemical space of the actives (by way of the diverse picks)while still including sets of compounds likely to allow some SAR to be generated.The workflow requires the RDKit nodes and demonstrates use of the RDKit fingerprint and diversity picking nodes as well as KNIME's builtin similaritysearching node.This is a KNIME translation of part of the TDT2014 tutorial created by Sereina Riniker and Greg Landrum (http://submit.teach-discover-treat.org/download/2014/1_Sereina_Riniker and https://github.com/sriniker/TDT-tutorial-2014). More information on the workflow and data are also available in the publication: https://dx.doi.org/10.12688%2Ff1000research.11905.2 Renderer to Image Table Reader Column Filter RDKit Fingerprint Row Filter Pick diverse seeds Filter seeds Pick othercompounds ManuallyFilter Picks Column Filter Excel Writer (XLS)(deprecated) Read data and generate fingerprints Pick diverse seeds Create and download Excel Pick Neighbors ofThose Manual Filter Selecting compounds for validation This workflow demonstrates the second step of a high-throughput screening hitlist triaging workflow: picking a subset of actives from the primary assay thatshould be sent to a validation assay.This uses a straightforward algorithm to identify an interesting subset: An initial diverse pick of a smallish number of compounds is supplemented withcompounds that are similar to the diverse actives. This attempts to ensure good coverage of the chemical space of the actives (by way of the diverse picks)while still including sets of compounds likely to allow some SAR to be generated.The workflow requires the RDKit nodes and demonstrates use of the RDKit fingerprint and diversity picking nodes as well as KNIME's builtin similaritysearching node.This is a KNIME translation of part of the TDT2014 tutorial created by Sereina Riniker and Greg Landrum (http://submit.teach-discover-treat.org/download/2014/1_Sereina_Riniker and https://github.com/sriniker/TDT-tutorial-2014). More information on the workflow and data are also available in the publication: https://dx.doi.org/10.12688%2Ff1000research.11905.2 Renderer to Image Table Reader Column Filter RDKit Fingerprint Row Filter Pick diverse seeds Filter seeds Pick othercompounds ManuallyFilter Picks Column Filter Excel Writer (XLS)(deprecated)

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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: glandrum
Created at: 2015-02-07
On NodePit since: 2020-06-10
Last update: 2026-09-15
Created with KNIME version: v4.1.3

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