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

A curated and enriched dataset for PPARγ-bla, intended for in silico model development, was obtained from PubChem BioAssay under the numeric identifier AID 743194 using Enalos tools and Enalos KNIME nodes. This dataset specifically utilizes compounds from the Tox21 10K chemical library that underwent screening against the PPARγ-bla HEK293H cell line. The cell line contains a beta-lactamase reporter gene, and all the information was extracted from PubChem Bioassay ID 743194 using Enalos tools and Enalos KNIME nodes. The original bioassay, consisting of 6587 compounds, assessed the antagonist activity of small molecules and classified them as 'active', 'inactive' or 'inconsistent' based on their AC50 (potency) score. The curated PPARγ dataset comprises 1230 compounds selected from the original bioassay and enriched with 777 molecular descriptors extracted from their 2D structure using EnalosMold2 KNIME nodes.