Icon

Pharmacophore screening - to be prepared to be run in LiveDesign

Pharmarcophore screening

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

Compound structuresexported from LiveDesign Query hypothesisMolecule title, score1 hit per moleculeand other parametersset to default3D coordinatesGenerate at most 1 formper ligandand other parametersset to defaultAligned moleculesCheck the alignmentSDF Reader Ungroup MAE Phase HypothesisReader Extract Properties Phase Screening LigPrep Table Viewer Run Maestro Compound structuresexported from LiveDesign Query hypothesisMolecule title, score1 hit per moleculeand other parametersset to default3D coordinatesGenerate at most 1 formper ligandand other parametersset to defaultAligned moleculesCheck the alignmentSDF Reader Ungroup MAE Phase HypothesisReader Extract Properties Phase Screening LigPrep Table Viewer Run Maestro

Nodes

Extensions

Links

Download

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

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!