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Ensemble docking

Ensemble Docking

Dock ligands into multiple conformations of the binding site and report the best pose per ligand.

[Requires: Glide]

Ensemble Docking: Dock ligands into multiple conformations of the binding site and report the best pose per ligand.[Requires: Glide]DisabledGrid, score and molecule titleTitle,ScoreBest pose per ligandScores Ensemble docking Poses generated by ensemble docking2 conformations of the binding siteLigands to dockTesting Extract Properties Sorter GroupBy Sorter Glide LigandDocking Chunk Loop Start Loop End Table Viewer Glide Grid Reader Molecule Reader(to MAE) Ensemble Docking: Dock ligands into multiple conformations of the binding site and report the best pose per ligand.[Requires: Glide]DisabledGrid, score and molecule titleTitle,ScoreBest pose per ligandScores Ensemble docking Poses generated by ensemble docking2 conformations of the binding siteLigands to dockTesting Extract Properties Sorter GroupBy Sorter Glide LigandDocking Chunk Loop Start Loop End Table Viewer Glide Grid Reader Molecule Reader(to MAE)

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
On NodePit since: 2020-08-12
Last update: 2024-04-30
Created with KNIME version: v4.1.3
Tags: DockingGlide

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