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Tutorials

This directory contains 7 workflows.

IconLigPrep 

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

IconPharmacophore screening - from the KNIME hub 

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

IconPharmacophore screening - ready to be deployed to LiveDesign 

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

IconPharmacophore screening - to be prepared to be run in LiveDesign 

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

IconQikProp property plot 

Plots a set of QikProp molecular properties to compare the structures.

IconSimple workflow - ready to be deployed to LiveDesign 

Calculates ADME properties with QikProp. The workflow is uploaded as Computational model to LiveDesign.

IconSimple workflow - to be prepared to be run in LiveDesign 

Calculates ADME properties with QikProp. The workflow is uploaded as Computational model to LiveDesign.