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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]Grid, score and molecule titleTitle,ScoreBest pose per ligandScores Ensemble docking Poses generated by ensemble docking%file%2 conformations of the binding siteLigands to dock%file%Extract Properties Sorter GroupBy Sorter Glide LigandDocking Chunk Loop Start Loop End Table Viewer Molecule Writer(from MAE) 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]Grid, score and molecule titleTitle,ScoreBest pose per ligandScores Ensemble docking Poses generated by ensemble docking%file%2 conformations of the binding siteLigands to dock%file%Extract Properties Sorter GroupBy Sorter Glide LigandDocking Chunk Loop Start Loop End Table Viewer Molecule Writer(from MAE) Glide Grid Reader Molecule Reader(to MAE)

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Download

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

Download Workflow
On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: DockingGlide

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