Icon

Related PDB structures

Related PDB structures
Find related PDB structures:PDB structures containing ligands similar to each LiveReport structures are listed. The PDB structure with themost similar ligand is prepared and added to a new column in the LiveReport. New columns are also populatedwith the Ligprepped ligand and its Epik protonation and tautomeric forms.[Products: LiveDesign, LigPrep, Epik]Ligand similaritythreshold = 0.55 LiveReportligand structuresLD credentials PDB ligands1 form Ligands ligand PDB Protonation formsPDB structure inspection PDB complexes preparationMISSING PDBSMILES Query Table Row ToVariable Loop Start Import fromLiveDesign Credentials Input LigPrep Column Filter Export toLiveDesign LiveDesign ID Most similar Loop End (2 ports) Epik Export toLiveDesign Run Maestro Protein PreparationWizard Get PDB Export toLiveDesign Export Find related PDB structures:PDB structures containing ligands similar to each LiveReport structures are listed. The PDB structure with themost similar ligand is prepared and added to a new column in the LiveReport. New columns are also populatedwith the Ligprepped ligand and its Epik protonation and tautomeric forms.[Products: LiveDesign, LigPrep, Epik]Ligand similaritythreshold = 0.55 LiveReportligand structuresLD credentials PDB ligands1 form Ligands ligand PDB Protonation formsPDB structure inspection PDB complexes preparationMISSING PDBSMILES Query Table Row ToVariable Loop Start Import fromLiveDesign Credentials Input LigPrep Column Filter Export toLiveDesign LiveDesign ID Most similar Loop End (2 ports) Epik Export toLiveDesign Run Maestro Protein PreparationWizard Get PDB Export toLiveDesign Export

Nodes

Extensions

Links

Download

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

Download Workflow
Created by: kuppuraj
Created at: 2019-05-20
On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: LigPrepEpikLiveDesign

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

Try NodePit Runner!