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Ligand alignment with a pharmacophore

Aligns the ligands against a pharmacophore hypothesis using Phase.

[32396] 22.2.4
See more details on https://kni.me/w/urRbyO7DTJXLmOd5

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. Changelog:22.2.4 - Automatic protocol selection and installation21.2.1 - Improved output when no hit found21.2.0 - Control the distribution of the computationallyexpensive calculations Input column: Compound structures in the LiveReportOutput column(s) in the LiveReport: - 3D ligand alignment on the pharmacophore hypothesis- Matched sites- alignment scoreConfiguration: The pharmacophore hypothesis file can be changedon LiveDesign admin page or from the Parametrize model panel. Compound structures from the LiveReportScore threshold%input%1 hypothesis-ihyp PhaseHypothesis.phypo LiveDesignCompound structure inputprotocolNew LiveReport column(s):- 3D ligand alignment on the pharmacophore hypothesis- Matched sites- alignment scoreVisual checkingDisabledCommandOutput 32396Compound structure input protocol Compound structuresfrom LiveDesignSDF Reader Hits Phase HypothesisReader Phase Screening CredentialsConfiguration Upload asLiveDesign Model Column Filter Run Maestro Testing Table Viewer Table Viewer Test locally theLiveDesign KNIME model Upload asLiveDesign Protocol CASE Switch Data(Start) (deprecated) 3D coordinates LiveDesign Input 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. Changelog:22.2.4 - Automatic protocol selection and installation21.2.1 - Improved output when no hit found21.2.0 - Control the distribution of the computationallyexpensive calculations Input column: Compound structures in the LiveReportOutput column(s) in the LiveReport: - 3D ligand alignment on the pharmacophore hypothesis- Matched sites- alignment scoreConfiguration: The pharmacophore hypothesis file can be changedon LiveDesign admin page or from the Parametrize model panel. Compound structures from the LiveReportScore threshold%input%1 hypothesis-ihyp PhaseHypothesis.phypo LiveDesignCompound structure inputprotocolNew LiveReport column(s):- 3D ligand alignment on the pharmacophore hypothesis- Matched sites- alignment scoreVisual checkingDisabledCommandOutput 32396Compound structure input protocol Compound structuresfrom LiveDesignSDF Reader Hits Phase HypothesisReader Phase Screening CredentialsConfiguration Upload asLiveDesign Model Column Filter Run Maestro Testing Table Viewer Table Viewer Test locally theLiveDesign KNIME model Upload asLiveDesign Protocol CASE Switch Data(Start) (deprecated) 3D coordinates LiveDesign Input

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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: jcmozzic
Created at: 2020-01-31
On NodePit since: 2021-02-16
Last update: 2024-11-21
Created with KNIME version: v4.6.1
Tags: LiveDesignLigPrepPhase pharmacophoreSchrodinger

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