This workflow enables the retrieval and exploration of bioactivity data from ChEMBL. Given a biological target of interest, the workflow retrieves the associated compounds and their activities, applies a series of data processing steps to maximise data quality, and optionally organises the compounds into molecular series to enable a structured exploration of structure-activity relationships.
The workflow supports a broad range of target types, including single proteins, protein complexes and cell lines, and offers flexible options for molecular series identification, from scaffold-based grouping to clustering-based methods. Designed to be run either as a DataApp on a KNIME Hub instance or locally via KNIME Analytics Platform, it provides an intuitive and interactive web-based interface throughout.
For a detailed description of the workflow and its components, please refer to: https://medium.com/low-code-for-advanced-data-science/target-to-molecular-series-knime-workflow-e147a4f57e89
The workflow supports a broad range of target types, including single proteins, protein complexes and cell lines, and offers flexible options for molecular series identification, from scaffold-based grouping to clustering-based methods. Designed to be run either as a DataApp on a KNIME Hub instance or locally via KNIME Analytics Platform, it provides an intuitive and interactive web-based interface throughout.
For a detailed description of the workflow and its components, please refer to: https://medium.com/low-code-for-advanced-data-science/target-to-molecular-series-knime-workflow-e147a4f57e89
