This workflow reads chemical information given as InChIKeys, e.g. coming from R4A_StructureHarmonisation_IDgenerator workflow(https://hub.knime.com/-/spaces/-/~9qa2Cmp7a47KU5GR/current-state/) and generates two tables. 1 - The Bioactivity Information table contains the compound annotated with Chembl assay results. The user can alter constrains for pChembl, Assay Type and Confidence score range in the table creator node. The standard type is set to retrieve only AC50, EC50, IC50, Ki, MIC, GI50, TGI, Km, Kd, CC50, LC50. 2 - The MedChem Information table containds the compounds annotated with physicochemical properties, information of clinical trials, e.g. max phase, year of approval, indication. Both files also contain CIDs, ChemblIDs, SChemblID. Synonyms and Chembl preferred molecule name.
This workflow is part of the data harmonisation pipeline developed in the Remedi4all project. The REMEDi4ALL project has received funding from the European Union’s Horizon Europe Research & Innovation programme under grant agreement No 101057442.