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Grid generation with H-bond constraints

Protein preparation and Glide grid generation

Align the binding site, and prepare PDB structures, generate the Glide grids and write them to disk. Analyze the protein-ligand complex composition and display the ligand structures in 2D.

[Requires: Glide]

Interactive ligandselectionA kinaseRedocking withH-bond constraintscentroid coordinatesPose inspection Cocrystalized ligand ligandAtom list Interactive H-bond atom selectionWith constraint(s) KNIME-MaestroConnector Get PDB Glide LigandDocking Ligand Run Maestro Row Filter Split by Structure H-bond Protein PreparationWizard KNIME-MaestroConnector Glide GridGeneration Interactive ligandselectionA kinaseRedocking withH-bond constraintscentroid coordinatesPose inspection Cocrystalized ligand ligandAtom list Interactive H-bond atom selectionWith constraint(s)KNIME-MaestroConnector Get PDB Glide LigandDocking Ligand Run Maestro Row Filter Split by Structure H-bond Protein PreparationWizard KNIME-MaestroConnector Glide GridGeneration

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: 2020-04-14
Last update: 2024-12-17
Created with KNIME version: v4.1.1
Tags: DockingGlide

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