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Bioisosteres

Bioisosteres - in LiveDesign
Bioisosteres - in LiveDesign:Replace functional groups of each LiveReport ligand with bioisosteres, generating all the single replacements. The workflow is exported as Computational model in LiveDesign.[Requires: LiveDesign, LigPrep, ConfGen]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 coordinates Corporate ID In my LiveDesign Extra optionsHelp Bioisosteres Bioisostere replacements2D1 conformationLiveDesignBioisostereReplacement Save Workflow SDF Reader LigPrep Extract Properties Upload modelto LiveDesign CASE SwitchData (Start) Get Help Table Viewer Testing Group MAE Cell Splitter Table Viewer MAE-to-Smiles ConfGen CredentialsConfiguration Bioisosteres - in LiveDesign:Replace functional groups of each LiveReport ligand with bioisosteres, generating all the single replacements. The workflow is exported as Computational model in LiveDesign.[Requires: LiveDesign, LigPrep, ConfGen]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 coordinates Corporate ID In my LiveDesign Extra optionsHelp Bioisosteres Bioisostere replacements2D1 conformationLiveDesignBioisostereReplacement Save Workflow SDF Reader LigPrep Extract Properties Upload modelto LiveDesign CASE SwitchData (Start) Get Help Table Viewer Testing Group MAE Cell Splitter Table Viewer MAE-to-Smiles ConfGen CredentialsConfiguration

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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: LiveDesignLigPrepConfGen

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