Tutorials
This directory contains 7 workflows.
LigPrep
Screens the LiveReport ligands against a pharmacophore hypothesis. The pharmacophore hypothesis file can be changed on the model admin page.
Pharmacophore 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.
Pharmacophore 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.
Pharmacophore 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.
QikProp property plot
Plots a set of QikProp molecular properties to compare the structures.
Simple workflow - ready to be deployed to LiveDesign
Calculates ADME properties with QikProp. The workflow is uploaded as Computational model to LiveDesign.
Simple workflow - to be prepared to be run in LiveDesign
Calculates ADME properties with QikProp. The workflow is uploaded as Computational model to LiveDesign.