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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 column Parameter(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 region Output 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 installation 22.3.1 - Optionally set a custom transformation file 2 2 . 1 . 0 - SMARTS error handling 21.4.2 - Robustness improvements 21.4.1 - 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 backend 21.2.3 - Generalize SMILES from LiveDesign Compound structures from LiveDesign Disabled Command Output 32287 Region %input_quoted% Mutable or immutable region %input% data/Variable LiveDesign Testing scenarios smarts Same host. Service account credentials to be saved if the results are stored in new LiveReports Group loop Output columns File name SDF Reader Config Table Viewer Table Viewer Test locally the LiveDesign KNIME model String Configuration Boolean Configuration Preprocessing Column Splitter Credentials Configuration LR input Table Creator Checking New LiveReports LiveDesign Connection Bioisostere replacement Math Formula Column Filter Upload as LiveDesign Model Transformation file LiveDesign Input CASE Switch Start Upload as LiveDesign Protocol Input(s): LiveReport Compound structure column Parameter(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 region Output 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 installation 22.3.1 - Optionally set a custom transformation file 2 2 . 1 . 0 - SMARTS error handling 21.4.2 - Robustness improvements 21.4.1 - 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 backend 21.2.3 - Generalize SMILES from LiveDesign Compound structures from LiveDesign Disabled Command Output 32287 Region %input_quoted% Mutable or immutable region %input% data/Variable LiveDesign Testing scenarios smarts Same host. Service account credentials to be saved if the results are stored in new LiveReports Group loop Output columns File name SDF Reader Config Table Viewer Table Viewer Test locally the LiveDesign KNIME model String Configuration Boolean Configuration Preprocessing Column Splitter Credentials Configuration LR input Table Creator Checking New LiveReports LiveDesign Connection Bioisostere replacement Math Formula Column Filter Upload as LiveDesign Model Transformation file LiveDesign Input CASE Switch Start Upload as LiveDesign Protocol

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Created by: jcmozzic
Created at: 2020-01-31
On NodePit since: 2022-11-16
Last update: 2026-11-14
Created with KNIME version: v5.4.5
Tags: LiveDesignSchrodingerLibrary design

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