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Induced-fit docking 1-2

Induced Fit Docking Protocol

Run the default Induced Fit Docking protocol or customize the individual stages. The visual representation of the protein-ligand complexes (molecular representation, color, mutations) can be set before displaying the results in Maestro.

[Requires: Prime and Glide]

Induced Fit Docking Protocol: Run the default Induced Fit Docking protocol or customize the individual stages. The visual representation of the protein-ligand complexes (molecular representation, color, mutations) can be set beforedisplaying the results in Maestro.[Requires: Prime and Glide]IFD scoresAlter the rendering and inspect the complexesIFD score3 known activeligands%file%1pqc PDB structure%file%7A around the ligand pose%file%Extract Properties Run Maestro Sorter Molecule Reader(to MAE) Molecule Reader(to MAE) Induced Fit Docking Molecule Writer(from MAE) Induced Fit Docking Protocol: Run the default Induced Fit Docking protocol or customize the individual stages. The visual representation of the protein-ligand complexes (molecular representation, color, mutations) can be set beforedisplaying the results in Maestro.[Requires: Prime and Glide]IFD scoresAlter the rendering and inspect the complexesIFD score3 known activeligands%file%1pqc PDB structure%file%7A around the ligand pose%file%Extract Properties Run Maestro Sorter Molecule Reader(to MAE) Molecule Reader(to MAE) Induced Fit Docking Molecule Writer(from MAE)

Nodes

Extensions

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

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On NodePit since: 2020-08-12
Last update: 2024-11-18
Created with KNIME version: v4.1.0
Tags: ProteinPrimeGlide

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