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Ensemble docking

Ensemble docking in LiveDesign
Ensemble docking in LiveDesign:Ensemble docking in 2 binding site conformations and the best scoring conformation is reported along with the corresponding docking pose.The workflow is exported as Computational model in LiveDesign.[Requires: LiveDesign, LigPrep, Glide]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 LiveReportOnly relevant columns for the Live ReportGenenrate 3D coordinates Ensemble docking 2 conformations of the binding site Remove the rowswith missing cells LiveDesign In my LiveDesignSave Workflow SDF Reader Column Filter LigPrep Glide LigandDocking Chunk Loop Start Loop End Glide Grid Reader Best pose Missing Value Testing CASE SwitchData (Start) CredentialsConfiguration Upload modelto LiveDesign Ensemble docking in LiveDesign:Ensemble docking in 2 binding site conformations and the best scoring conformation is reported along with the corresponding docking pose.The workflow is exported as Computational model in LiveDesign.[Requires: LiveDesign, LigPrep, Glide]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 LiveReportOnly relevant columns for the Live ReportGenenrate 3D coordinates Ensemble docking 2 conformations of the binding site Remove the rowswith missing cells LiveDesign In my LiveDesignSave Workflow SDF Reader Column Filter LigPrep Glide LigandDocking Chunk Loop Start Loop End Glide Grid Reader Best pose Missing Value Testing CASE SwitchData (Start) CredentialsConfiguration Upload modelto LiveDesign

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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: LiveDesignGlideLigPrep

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