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Ligand alignment

Ligand alignment in LiveDesign
Ligand alignment - in LiveDesign:Ligand alignment on a template structure using Shape screening.The workflow is exported as Computational model in LiveDesign.[Requires: LiveDesign, LigPrep, Shape screening]This workflow is exported as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow is run from LiveDesign on the compound structures. The selected column(s) will be added to the LiveReport.Before exportingto LiveDesign%file%Compound structure column (2D) fromthe LiveReportGenenrate 3D coordinatesFirst structureas template%file% In my LiveDesign LiveDesign Elementatom typeBest alignment onlyStructuretitleSave Workflow SDF Reader LigPrep Molecule Reader(to MAE) Upload modelto LiveDesign CASE SwitchData (Start) CredentialsConfiguration Testing Shape Screening Extract Properties Ligand alignment - in LiveDesign:Ligand alignment on a template structure using Shape screening.The workflow is exported as Computational model in LiveDesign.[Requires: LiveDesign, LigPrep, Shape screening]This workflow is exported as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow is run from LiveDesign on the compound structures. The selected column(s) will be added to the LiveReport.Before exportingto LiveDesign%file%Compound structure column (2D) fromthe LiveReportGenenrate 3D coordinatesFirst structureas template%file% In my LiveDesign LiveDesign Elementatom typeBest alignment onlyStructuretitleSave Workflow SDF Reader LigPrep Molecule Reader(to MAE) Upload modelto LiveDesign CASE SwitchData (Start) CredentialsConfiguration Testing Shape Screening Extract Properties

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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: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: LiveDesignShape screeningLigPrep

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