PPARδ dataset curated and enriched using the Enalos tools and Enalos KNIME nodes for machine learning analysis (SCENARIOS project)

A curated and enriched dataset for PPARδ, suitable for in silico model development, was obtained from PubChem BioAssay under the numeric identifier AID 469785 using Enalos tools and Enalos KNIME nodes. This dataset comprises 136 compounds that induce luciferase activity, serving as an indicator of agonist activity against the human PPARδ ligand-binding domain. These molecules were tested in a human embryonic kidney cell line (293T), co-transfected with a chimeric plasmid containing the yeast GAL4 DNA-binding domain (DBD). All 136 oxazole-based compounds retrieved from the dataset are accompanied by their half-maximal effective concentration (EC50) and enriched with 777 molecular descriptors extracted from their 2D structure using EnalosMold2 KNIME nodes