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Binding pose QM strain energy

Binding pose strain
Conformersand energies Local minimumwith >0.5 Ang difference to previously selected6-31G* continuum solvent on4CPUs6-31G* continuum solvent on4CPUs 5 lowest energyconformers Each inputligandRelative potentialenergyBetween the conformers the closest to the docked pose and with the lowest energy1 ligand conformationfrom a PV fileTitle Column 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 Conformersand energies Local minimumwith >0.5 Ang difference to previously selected6-31G* continuum solvent on4CPUs6-31G* continuum solvent on4CPUs 5 lowest energyconformers Each inputligandRelative potentialenergyBetween the conformers the closest to the docked pose and with the lowest energy1 ligand conformationfrom a PV fileTitle Column 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

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Created by: jcmozzic
Created at: 2020-01-31
On NodePit since: 2020-12-02
Last update: 2024-11-21
Created with KNIME version: v4.5.1
Tags: LiveDesignMacroModel

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