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Related PDB structures

PDB structures containing ligands similar to each LiveReport structures are listed. The PDB structure with the most similar ligand is prepared and added to a new column in the LiveReport. New columns are also populated with the Ligprepped ligand and its Epik protonation and tautomeric forms.

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. Vernalis nodes]com.vernalis.knime.feature.feature.group Ligand similaritythreshold = 0.55Compound structures from the LiveReport%file% ligand PDB PDB structure inspection PDB IDLiveDesignBefore uploading - New LiveReport column(s): ContainerInput (Table) ContainerOutput (Table) PDB SMILES Query SDF Reader Table Row ToVariable Loop Start LiveDesign ID Most similar Loop End (2 ports) Run Maestro Get PDB Molecule-to-MAE Set MAE Properties CredentialsConfiguration Save Workflow Upload asLiveDesign Model Column Filter 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. Vernalis nodes]com.vernalis.knime.feature.feature.group Ligand similaritythreshold = 0.55Compound structures from the LiveReport%file% ligand PDB PDB structure inspection PDB IDLiveDesignBefore uploading - New LiveReport column(s):ContainerInput (Table) ContainerOutput (Table) PDB SMILES Query SDF Reader Table Row ToVariable Loop Start LiveDesign ID Most similar Loop End (2 ports) Run Maestro Get PDB Molecule-to-MAE Set MAE Properties CredentialsConfiguration Save Workflow Upload asLiveDesign Model Column Filter

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