KNIME workflow with hERG labels included from Zdrazil et al., MedChemComm, 2016: "From linked open data to molecular interaction: studying selectivity trends for ligands of the human serotonin and dopamine transporter"
Download WorkflowKNIME workflow used to retrieve and process data from Open PHACTS for three targets of interest (hSERT, hDAT, hERG). Further, Murcko scaffolds are computed and selectivity trends towards hSERT and hDAT can be studied. Compounds/scaffold series are flagged by their ability to also inhibit hERG.
Requirements:
- Knime v2.11
- Open PHACTS Knime nodes version 1.1.0: https://github.com/openphacts/OPS-Knime
- KNIME additional community nodes: 'Trusted Community Contributions (2.11)': EMBL-EBI Nodes for KNIME; KNIME-CDK; RDKit KNIME integration
Installation:
- Download 'org.openphacts.utils.json_1.1.0.zip' into the plugins folder of your KNIME Installation. Rename .zip to .jar
- Download the workflow (zip file)
- Start your KNIME environment
- Import workflow
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