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Pharmacophore screening - from the KNIME hub

Pharmarcophore screening

Screens the LiveReport ligands against a pharmacophore hypothesis.
The pharmacophore hypothesis file can be changed on the model admin page.

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 LiveReport%file%Score threshold%file%1 hypothesis-ihyp PhaseHypothesis.phypo LiveDesign New LiveReport column(s):- 3D ligand alignment on the pharmacophore hypothesis- Matched sites and alignment score SDF Reader Hits Phase HypothesisReader Phase Screening CredentialsConfiguration Upload asLiveDesign Model 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 LiveReport%file%Score threshold%file%1 hypothesis-ihyp PhaseHypothesis.phypo LiveDesign New LiveReport column(s):- 3D ligand alignment on the pharmacophore hypothesis- Matched sites and alignment score SDF Reader Hits Phase HypothesisReader Phase Screening CredentialsConfiguration Upload asLiveDesign Model 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: 2020-12-14
Last update: 2024-04-18
Created with KNIME version: v4.1.3
Tags: LiveDesignLigPrepPhase pharmacophore

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