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Bioisostere replacement

Replaces functional groups of each input ligand with bioisosteres, generating all the single replacements, and creates a new LiveReport for each input structure.

[32287] 22.4.0
See details in https://kni.me/w/XCthI8G93mBSF2F9

Input(s): LiveReport Compound structure columnParameter(s) which can be changed from the Admin page or the Parametrized model panel:- The mutable/immutable region (defined as a SMARTS, enclosed with '')eg -region 'c1ccccc1S(=O)(=O)C'By default none is used: -region '-'- If the defined region is mutable (true) or immutable(false)By default true is used: -mutable 'true'Defining a region as mutable makes it the only mutable regionOutput column(s) in the LiveReport: - Sets of single bioisoster replacements, or the input ligand if none was found- Number of bioisostere found, 0 if none was found Changelog:22.4.0 - Automatic protocol selection and installation22.3.1 - Optionally set a custom transformation file22.1.0 - SMARTS error handling21.4.2 - Robustness improvements21.4.1 - The new compounds created by bioisostere replacement are stored in new LiveReports.The URL link of these are listed in the initial LiveReport.21.3.1 - Replacement of a mutable region in the backend21.2.3 - Generalize SMILES from LiveDesign Compound structures from LiveDesignDisabledCommandOutput32287Region%input_quoted%Mutable or immutableregion%input% data/VariableLiveDesign Testing scenarios smarts Same host.Service accountcredentials tobe savedif the results are storedin new LiveReports Group loop Output columns File name SDF Reader Config Table Viewer Table Viewer Test locally theLiveDesign KNIME model StringConfiguration BooleanConfiguration Preprocessing Column Splitter CredentialsConfiguration LR input Table Creator Checking New LiveReports LiveDesignConnection Bioisosterereplacement Math Formula Column Filter Upload asLiveDesign Model Transformation file LiveDesign Input CASE Switch Start Upload asLiveDesign Protocol Input(s): LiveReport Compound structure columnParameter(s) which can be changed from the Admin page or the Parametrized model panel:- The mutable/immutable region (defined as a SMARTS, enclosed with '')eg -region 'c1ccccc1S(=O)(=O)C'By default none is used: -region '-'- If the defined region is mutable (true) or immutable(false)By default true is used: -mutable 'true'Defining a region as mutable makes it the only mutable regionOutput column(s) in the LiveReport: - Sets of single bioisoster replacements, or the input ligand if none was found- Number of bioisostere found, 0 if none was found Changelog:22.4.0 - Automatic protocol selection and installation22.3.1 - Optionally set a custom transformation file22.1.0 - SMARTS error handling21.4.2 - Robustness improvements21.4.1 - The new compounds created by bioisostere replacement are stored in new LiveReports.The URL link of these are listed in the initial LiveReport.21.3.1 - Replacement of a mutable region in the backend21.2.3 - Generalize SMILES from LiveDesign Compound structures from LiveDesignDisabledCommandOutput32287Region%input_quoted%Mutable or immutableregion%input% data/VariableLiveDesign Testing scenarios smarts Same host.Service accountcredentials tobe savedif the results are storedin new LiveReports Group loop Output columns File name SDF Reader Config Table Viewer Table Viewer Test locally theLiveDesign KNIME model StringConfiguration BooleanConfiguration Preprocessing Column Splitter CredentialsConfiguration LR input Table Creator Checking New LiveReports LiveDesignConnection Bioisosterereplacement Math Formula Column Filter Upload asLiveDesign Model Transformation file LiveDesign Input CASE Switch Start Upload asLiveDesign Protocol

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Created by: jcmozzic
Created at: 2020-01-31
On NodePit since: 2022-11-16
Last update: 2024-12-17
Created with KNIME version: v5.2.1
Tags: LiveDesignSchrodingerLibrary design

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