Target-Driven Bioactivity and Molecular Series Explorer
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 [link].
Nodes
- Column Filter79 ×
- String Manipulation (Variable)70 ×
- CASE Switch End68 ×
- String Manipulation67 ×
- CASE Switch Start60 ×
- Show all 137 nodes
Extensions
- FeatureKNIME Base Chemistry Types & Nodes
- FeatureKNIME Base nodes
- FeatureKNIME Data Generation
- FeatureKNIME Database
- FeatureKNIME Distance Matrix
- Show all 19 modules
Links
- No links available