RESOLUTE_​tool compounds_​publication

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This workflow was created as part of the paper "Advancing drug discovery through assay development: a survey of tool compounds within the human solute carrier superfamily" by D. Digles, A. Ingles-Prieto et al. published in Frontiers in Pharmacology, 2024 (https://doi.org/10.3389/fphar.2024.1401599).
The workflow collects inhibitor information for solute carriers (SLCs) from different data sources, calculates selectivity values and adds flags that can be used as filters (e.g., to keep potential tool compounds only). For more details, please refer to the publication.
To run the workflow, the current ChEMBL sqlite file needs to be downloaded from https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/latest/, uncompressed and read with the SQLite Connector node. The original workflow was executed using ChEMBL Version 33, available here: https://doi.org/10.6019/CHEMBL.database.33. All other input data files are provided in the workflow data area. Result files will be written in the results folder in the workflow data area.

Nodes

• Joiner39 ×
• GroupBy36 ×
• Row Filter22 ×
• Column Rename18 ×
• Column Merger14 ×
• Show all 65 nodes

Extensions

• FeatureErlwood Knime Open Source Cheminformatics
• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Base nodes
• FeatureKNIME Database
• FeatureKNIME Excel Support
• FeatureKNIME JavaScript Views
• FeatureKNIME JavaScript Views (Labs)
• FeatureKNIME Javasnippet
• FeatureKNIME JSON-Processing
• FeatureKNIME Math Expression (JEP)
• FeatureKNIME REST Client Extension
• FeatureKNIME XML-Processing
• FeatureRDKit Nodes Feature
• FeatureSchrödinger Extensions for KNIME

Links

• Corresponding paper

  doi.org/10.3389/fphar.2024.1401599