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Alignment and rescoring

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 protocolAutomatic ligand detectionNew LiveReport column(s) 2 macrocycles Cyclic peptide#atoms RemoveduplicateligandsCorporate ID #atomsReference structure Cocrystallized ligand Refine onlylogTitle Upload asLiveDesign Model Glide GridGeneration Column Filter LiveDesignConnection Get PDB Protein PreparationWorkflow Split by Structure Row Splitter Extract Properties Ligand Alignment Column Renamer LiveDesign Input GroupBy Column Renamer LigPrep MAE-to-SD Extract Properties Get PDB Protein PreparationWorkflow Split by Structure Row Splitter Glide LigandDocking Table Viewer Extract Properties SDF Writer Compound structure input protocolAutomatic ligand detectionNew LiveReport column(s) 2 macrocycles Cyclic peptide#atoms RemoveduplicateligandsCorporate ID #atomsReference structure Cocrystallized ligand Refine onlylogTitle Upload asLiveDesign Model Glide GridGeneration Column Filter LiveDesignConnection Get PDB Protein PreparationWorkflow Split by Structure Row Splitter Extract Properties Ligand Alignment Column Renamer LiveDesign Input GroupBy Column Renamer LigPrep MAE-to-SD Extract Properties Get PDB Protein PreparationWorkflow Split by Structure Row Splitter Glide LigandDocking Table Viewer Extract Properties SDF Writer

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

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