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KNIME_​Macrocyclic Landscape of SLC Transporters

Interactive Workflow, that fetch data from ChEMBL using API. The workflow extracts Macrocycles for the target of choice using UniProt ID or Target ChEMBL ID. It also analyze and interctively visualize the data.

Search: Removal of duplicate and missingvalues Selection and interactive visualisation of molecular properties Define the type of structure: Peptide like and Non-peptide like compounds IC50 EC50 Ki Km Division of data set to one-ring macrocyclesand "others" Table containing the list of targetsDefining the Ring sizer9-30Include one ring macrocycles onlyConvert "Ring size" ColumnNode 28Node 41Node 42Interactive View to explore molecular propertiesConfiguremolecular propertiescomputingNode 341Node 343Node 344Node 345Node 353Node 354Node 357Node 358Node 359Node 360Node 361Node 363Node 364Node 365Node 367Node 368Node 397Node 400Node 411Interactive DashboardExcel Reader ChEMBL targetpharmacology Table Creator Nominal ValueRow Splitter String To Number Rule Engine RDKit DescriptorCalculation Renderer to Image Select Compounds forMachine Learning Define Metadata and SelectMolecular Properties Color Manager Rule-basedRow Splitter Rule-basedRow Splitter Rule-basedRow Splitter Number To String Scatter Plot Rule-basedRow Splitter ParallelCoordinates Plot ConditionalBox Plot Number To String Conditional BoxPlot (local) Rule-basedRow Splitter Number To String ConditionalBox Plot ParallelCoordinates Plot Conditional BoxPlot (local) Molecule to CDK RDKit From Molecule ParallelCoordinates Plot Filtering for Macrocycles( Size 9-30) Removal of missingvalues and duplicates Scaffold Type Component Search: Removal of duplicate and missingvalues Selection and interactive visualisation of molecular properties Define the type of structure: Peptide like and Non-peptide like compounds IC50 EC50 Ki Km Division of data set to one-ring macrocyclesand "others" Table containing the list of targetsDefining the Ring sizer9-30Include one ring macrocycles onlyConvert "Ring size" ColumnNode 28Node 41Node 42Interactive View to explore molecular propertiesConfiguremolecular propertiescomputingNode 341Node 343Node 344Node 345Node 353Node 354Node 357Node 358Node 359Node 360Node 361Node 363Node 364Node 365Node 367Node 368Node 397Node 400Node 411Interactive DashboardExcel Reader ChEMBL targetpharmacology Table Creator Nominal ValueRow Splitter String To Number Rule Engine RDKit DescriptorCalculation Renderer to Image Select Compounds forMachine Learning Define Metadata and SelectMolecular Properties Color Manager Rule-basedRow Splitter Rule-basedRow Splitter Rule-basedRow Splitter Number To String Scatter Plot Rule-basedRow Splitter ParallelCoordinates Plot ConditionalBox Plot Number To String Conditional BoxPlot (local) Rule-basedRow Splitter Number To String ConditionalBox Plot ParallelCoordinates Plot Conditional BoxPlot (local) Molecule to CDK RDKit From Molecule ParallelCoordinates Plot Filtering for Macrocycles( Size 9-30) Removal of missingvalues and duplicates Scaffold Type Component

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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: nejrag
Created at: 2021-07-14
On NodePit since: 2025-06-29
Last update: 2025-06-30
Created with KNIME version: v4.7.8
Tags: SLCmacrocycles

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