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Docking in the most similar binding site

Dock the ligands in the most similar protein of a set of structures, based on the comparison with the cocrystallized ligand in each of them.

Inspect the structuresRadial - tanimotoProtein-ligandcomplexesLigands in complexesWith their PDB name and numberTitle: PDB IDAutomatic ligand detectionPreparation in one step Ligands to dockPDB IDas structure title Protein-ligand complexes Docked ligandsAll Protein+ligand Disabled Run Maestro Similarity Matrix(from Molecules) Get PDB Table Viewer Ligand extraction Extract Properties Glide GridGeneration Protein PreparationWizard Align Binding Sites Chunk Loop Start Loop End Molecule Reader(to MAE) Column Resorter Joiner Molecule Reader(to MAE) PoseViewer-to-Complexes Run Maestro Set MAE Properties Set Molecule Title String Manipulation Concatenate Glide LigandDocking Most similar ligand Config Testing Inspect the structuresRadial - tanimotoProtein-ligandcomplexesLigands in complexesWith their PDB name and numberTitle: PDB IDAutomatic ligand detectionPreparation in one step Ligands to dockPDB IDas structure title Protein-ligand complexes Docked ligandsAll Protein+ligand Disabled Run Maestro Similarity Matrix(from Molecules) Get PDB Table Viewer Ligand extraction Extract Properties Glide GridGeneration Protein PreparationWizard Align Binding Sites Chunk Loop Start Loop End Molecule Reader(to MAE) Column Resorter Joiner Molecule Reader(to MAE) PoseViewer-to-Complexes Run Maestro Set MAE Properties Set Molecule Title String Manipulation Concatenate Glide LigandDocking Most similar ligand Config Testing

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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: 2024-12-17
Created with KNIME version: v4.3.2
Tags: Glide

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