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Macrocycle strain Energy with ref

Low energy conformations

It runs a MacroModel or ConfGen conformational search on structures prepared with LigPrep. Optionally align them on a reference to inspect the conformational spaces in the context of the binding site.

[32162] 21.2.1
See details on https://kni.me/w/eAckV-NVB9b9o_rG

Compound structure input protocolPropertiesNew LiveReport column(s):- Relative energy 2 macrocycles Cyclic peptide#atoms Fast Mobile Energy Each structureTitleTitle RemoveduplicateligandsCorporate ID RefAlignment reference ASL Upload asLiveDesign Model Extract Properties Column Filter Math Formula LiveDesignConnection Get PDB Protein PreparationWorkflow Split by Structure Row Splitter Extract Properties Prime MacrocycleSampling Run Maestro RMSD GroupBy Sorter Extract Properties Loop End Chunk Loop Start Group MAE Extract Properties Ungroup MAE Column Renamer LiveDesign Input GroupBy Column Renamer LigPrep MAE-to-SD Run Maestro Molecule Reader(to MAE) Maximum CommonSubstructure Search Concatenate Column Renamer String Manipulation GroupBy Sorter Table Rowto Variable Compound structure input protocolPropertiesNew LiveReport column(s):- Relative energy 2 macrocycles Cyclic peptide#atoms Fast Mobile Energy Each structureTitleTitle RemoveduplicateligandsCorporate ID RefAlignment reference ASL Upload asLiveDesign Model Extract Properties Column Filter Math Formula LiveDesignConnection Get PDB Protein PreparationWorkflow Split by Structure Row Splitter Extract Properties Prime MacrocycleSampling Run Maestro RMSD GroupBy Sorter Extract Properties Loop End Chunk Loop Start Group MAE Extract Properties Ungroup MAE Column Renamer LiveDesign Input GroupBy Column Renamer LigPrep MAE-to-SD Run Maestro Molecule Reader(to MAE) Maximum CommonSubstructure Search Concatenate Column Renamer String Manipulation GroupBy Sorter Table Rowto Variable

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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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Created by: jcmozzic
Created at: 2020-01-31
On NodePit since: 2024-07-16
Last update: 2024-11-21
Created with KNIME version: v5.2.1
Tags: LiveDesignLigPrepMacroModelConfGenSchrodinger

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