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Macrocyclization

Starting from a linear compound macrocyclizations are created, the conformations sampled and compared for a cocrystallized ligand.

Macromodel macrocyclesampling (custom settings as specified)macro_sample.py Macrocyclizationmacrocyclize 2E9P Preprocessing Ligand 2E9Uh-CHK1 inhibitor Preprocessing Ligand The published macrocyclewas foundVisual inspectionConformation comparison 5 lowest RMSD conformations ASLMacrocycle Bioactive Conformation Propensitymacrocyclizestability Stability log AlternativeDisabled ChemistryExternal Tool Get Help Table Viewer ChemistryExternal Tool Get Help Table Viewer Get PDB Protein PreparationWizard Split by Structure Row Splitter Prime MacrocycleSampling Get PDB Protein PreparationWizard Ungroup MAE Split by Structure Row Splitter GenerateUnique Smiles Substructure Search Run Maestro RMSD Concatenate Sorter Row Filter String Manipulation(Variable) ChemistryExternal Tool Get Help Table Viewer Extract Properties Table Viewer Table Viewer Table Rowto Variable CASE SwitchData (Start) Config Testing Macromodel macrocyclesampling (custom settings as specified)macro_sample.py Macrocyclizationmacrocyclize 2E9P Preprocessing Ligand 2E9Uh-CHK1 inhibitor Preprocessing Ligand The published macrocyclewas foundVisual inspectionConformation comparison 5 lowest RMSD conformations ASLMacrocycle Bioactive Conformation Propensitymacrocyclizestability Stability log AlternativeDisabled ChemistryExternal Tool Get Help Table Viewer ChemistryExternal Tool Get Help Table Viewer Get PDB Protein PreparationWizard Split by Structure Row Splitter Prime MacrocycleSampling Get PDB Protein PreparationWizard Ungroup MAE Split by Structure Row Splitter GenerateUnique Smiles Substructure Search Run Maestro RMSD Concatenate Sorter Row Filter String Manipulation(Variable) ChemistryExternal Tool Get Help Table Viewer Extract Properties Table Viewer Table Viewer Table Rowto Variable CASE SwitchData (Start) Config Testing

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Created by: kphimister
Created at: 2020-01-28
On NodePit since: 2020-08-12
Last update: 2024-04-18
Created with KNIME version: v4.3.2
Tags: PrimeProtein preparation

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