Icon

Binding pose QM strain energy --- qrnn

Conformersand energies Local minimumwith >0.5 Ang difference to previously selected 4 CPUs4 CPUs 5 lowest energyconformers Each inputligandRelative potentialenergyBetween the conformers the closest to the docked pose and with the lowest energy1 ligand conformationfrom a PV fileTitle qrnn = 1Column Filter MacroModelMinimization MacroModelConformational Search Jaguar Minimization Jaguar Minimization Ungroup MAE Row Filter Loop End(deprecated) Chunk Loop Start Extract Properties Energy difference Run Maestro Molecule Reader(to MAE) Extract Properties Column Rename Set MAE Properties Java Edit Variable Conformersand energies Local minimumwith >0.5 Ang difference to previously selected 4 CPUs4 CPUs 5 lowest energyconformers Each inputligandRelative potentialenergyBetween the conformers the closest to the docked pose and with the lowest energy1 ligand conformationfrom a PV fileTitle qrnn = 1Column Filter MacroModelMinimization MacroModelConformational Search Jaguar Minimization Jaguar Minimization Ungroup MAE Row Filter Loop End(deprecated) Chunk Loop Start Extract Properties Energy difference Run Maestro Molecule Reader(to MAE) Extract Properties Column Rename Set MAE Properties Java Edit Variable

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: 2022-05-30
Last update: 2024-04-24
Created with KNIME version: v4.5.1

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

Try NodePit Runner!