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Docking and ligand strain

Docking and ligand strain - to be run in LiveDesign
This workflow is uploaded as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow can then be run in LiveDesign on the LiveReport structures. The output column(s) will be added to the LiveReport.Before uploadingCorporate ID and new LiveReport column(s): - Docking pose, local and global minimum conformation aligned - Docking scores- Local-global minimum conformation energy difference 1 poseper ligand Embeddedin the workflowLiveDesignat Takeda Local minimumGlobal mimimumEnergydifferenceInitial conformation Compound structures from the LiveReport%file% Save Workflow Column Filter Upload asLiveDesign Model Glide LigandDocking Glide Grid Reader CredentialsConfiguration MacroModelMinimization MacroModelConformational Search Math Formula Column Appender Alignment 3D coordinates SDF Reader Merge Data processing Group structures This workflow is uploaded as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow can then be run in LiveDesign on the LiveReport structures. The output column(s) will be added to the LiveReport.Before uploadingCorporate ID and new LiveReport column(s):- Docking pose, local and global minimum conformation aligned - Docking scores- Local-global minimum conformation energy difference 1 poseper ligand Embeddedin the workflowLiveDesignat Takeda Local minimumGlobal mimimumEnergydifferenceInitial conformation Compound structures from the LiveReport%file% Save Workflow Column Filter Upload asLiveDesign Model Glide LigandDocking Glide Grid Reader CredentialsConfiguration MacroModelMinimization MacroModelConformational Search Math Formula Column Appender Alignment 3D coordinates SDF Reader Merge Data processing Group structures

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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: 2020-08-21
Last update: 2024-11-21
Created with KNIME version: v4.1.1
Tags: LiveDesignGlideLigPrepMacroModel

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