Cytotoxicity dataset curated and enriched using the Enalos tools and Enalos KNIME nodes for machine learning analysis

A curated and enriched dataset for the cytotoxicity of small molecules to NIH/3T3 cells (mouse embryonic fibroblast cell line; ATCC CRL-1658). The dataset originates from the PubChem database: https://pubchem.ncbi.nlm.nih.gov/bioassay/651744. The curated dataset comprises 5416 compounds enriched with 777 molecular descriptors extracted from their 2D structure using EnalosMold2 KNIME node. Compounds are classified as either “Active”—indicating cytotoxicity to NIH/3T3 cells—or “Inactive”, signifying non-cytotoxicity to these cells. More curated datasets are available via chemPharos: https://db.chempharos.eu/datasets/Datasets.zul