Icon

Grid generation 1

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]

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-ligandcomplex composition and display the ligand structures in 2D.[Requires: Glide]Optimize the H-bond networkDelete water moleculesInspect the structuresPreparation in one stepInspect the structures3 kinasesProtein Assignment Add Hydrogens Assign Bond Orders Delete Atoms Run Maestro Align Binding Sites Impref Protein PreparationWizard Run Maestro Get PDB 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-ligandcomplex composition and display the ligand structures in 2D.[Requires: Glide]Optimize the H-bond networkDelete water moleculesInspect the structuresPreparation in one stepInspect the structures3 kinasesProtein Assignment Add Hydrogens Assign Bond Orders Delete Atoms Run Maestro Align Binding Sites Impref Protein PreparationWizard Run Maestro Get PDB

Nodes

Extensions

  • No modules found

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: 2024-12-17
Created with KNIME version: v4.1.3
Tags: DockingGlide

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!