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Ligand alignment with a pharmacophore

Input column: Compound structures in the LiveReport
Configuration: The pharmacophore hypothesis file can be changed on LiveDesign admin page or from the Parametrize model panel.

Aligns the ligands against a pharmacophore hypothesis using Phase.

Output column(s) in the LiveReport:
- 3D ligand alignment on the pharmacophore hypothesis
- Matched sites
- alignment score

This workflow is uploaded as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow can then be run in LiveDesign on the LiveReport structures. The output column(s) will be added to the LiveReport.Compound structures from the LiveReportScore threshold%file%1 hypothesis-ihyp PhaseHypothesis.phypo LiveDesignCompound structure inputprotocolNew LiveReport column(s):- 3D ligand alignment on the pharmacophore hypothesis- Matched sites- alignment score Visual checkingSDF Reader Hits Phase HypothesisReader Phase Screening CredentialsConfiguration Upload asLiveDesign Model Column Filter 3D coordinates Run Maestro This workflow is uploaded as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow can then be run in LiveDesign on the LiveReport structures. The output column(s) will be added to the LiveReport.Compound structures from the LiveReportScore threshold%file%1 hypothesis-ihyp PhaseHypothesis.phypo LiveDesignCompound structure inputprotocolNew LiveReport column(s):- 3D ligand alignment on the pharmacophore hypothesis- Matched sites- alignment score Visual checkingSDF Reader Hits Phase HypothesisReader Phase Screening CredentialsConfiguration Upload asLiveDesign Model Column Filter 3D coordinates Run Maestro

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

Download Workflow
Created by: jcmozzic
Created at: 2020-01-31
On NodePit since: 2021-03-02
Last update: 2023-03-27
Created with KNIME version: v4.1.3
Tags: LiveDesignLigPrepPhase pharmacophore