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Pharmacophore screening - ready to be deployed to LiveDesign

Pharmarcophore screening

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

Compound structures from the LiveReportOnly relevant columns for the LiveReportand the Corporate IDLiveDesignNew LiveReport column(s):- 3D ligand alignment on the pharmacophore hypothesis- alignment score Query hypothesisMolecule title, score1 hit per moleculeand other parametersset to default3D coordinatesGenerate at most 1 formper ligandand other parametersset to defaultSDF Reader Column Filter CredentialsConfiguration Upload asLiveDesign Model Ungroup MAE Phase HypothesisReader Extract Properties Phase Screening LigPrep Compound structures from the LiveReportOnly relevant columns for the LiveReportand the Corporate IDLiveDesignNew LiveReport column(s):- 3D ligand alignment on the pharmacophore hypothesis- alignment score Query hypothesisMolecule title, score1 hit per moleculeand other parametersset to default3D coordinatesGenerate at most 1 formper ligandand other parametersset to defaultSDF Reader Column Filter CredentialsConfiguration Upload asLiveDesign Model Ungroup MAE Phase HypothesisReader Extract Properties Phase Screening LigPrep

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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: 2024-04-27
Created with KNIME version: v4.1.3
Tags: LiveDesignLigPrepPhase pharmacophore

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