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Ligand CNS desirability range plot

Generates radar plots of the CNS desirability MPO properties calculated on the LiveReport compound structures and the number of rotatable bonds with the optimal property range.

21.2.0
See more details on https://kni.me/w/urBz0-GSxqc1hDtX

Changelog:22.4.0 - Automatic protocol selection and installation21.2.0 - Running on 1 CPU 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. Input: Compound structures in the LiveReportOutput column(s) in the LiveReport:- CNS desirability score- Radar plot image Testing structuresCompound structure input protocol processingRotatable bondsLiveDesignIdeal property ranges: 0 < RotBonds < 108 < pKa < 101 < HB donnor < 3360 < MW < 50040 < TPSA < 902 < logD < 43 < logP < 5 Ideal rangein property nameNew LiveReport column(s)pngDisabledCommandOutput Compound structure input protocol python script SDF Reader Upload asLiveDesign Model Data Maestro MolecularProperties CredentialsConfiguration Radar Plot Appender Column Rename Column Filter Renderer to Image Testing Table Viewer Table Viewer Test locally locally theLiveDesign KNIME model Upload asLiveDesign Protocol CASE Switch Data(Start) (deprecated) LiveDesign Input LiveDesign MPO Changelog:22.4.0 - Automatic protocol selection and installation21.2.0 - Running on 1 CPU 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. Input: Compound structures in the LiveReportOutput column(s) in the LiveReport:- CNS desirability score- Radar plot image Testing structuresCompound structure input protocol processingRotatable bondsLiveDesignIdeal property ranges: 0 < RotBonds < 108 < pKa < 101 < HB donnor < 3360 < MW < 50040 < TPSA < 902 < logD < 43 < logP < 5 Ideal rangein property nameNew LiveReport column(s)pngDisabledCommandOutput Compound structure input protocol python scriptSDF Reader Upload asLiveDesign Model Data Maestro MolecularProperties CredentialsConfiguration Radar Plot Appender Column Rename Column Filter Renderer to Image Testing Table Viewer Table Viewer Test locally locally theLiveDesign KNIME model Upload asLiveDesign Protocol CASE Switch Data(Start) (deprecated) LiveDesign Input LiveDesign MPO

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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: 2020-08-12
Last update: 2024-12-21
Created with KNIME version: v4.6.1
Tags: LiveDesignLigPrepSchrodinger

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