The approved drugs dataset associated with DILI events and the dataset with cell-based and cytochrome activity data were merged based on their canonical SMILES. Only 471 compounds (~20% of 2309 approved drugs) are associated with cell-hepatotoxicity activity (HepG2 and/or Huh7) and/or cytochrome inhibition (CYP1A2, CYP2A6, CYP2C9, CYP2D6, and/or CYP3A4). The KNIME software was used to assemble, merge, and curate the datasets. The KNIME workflow is available in the Supplementary material section (file Multitiverse_DataFusion.knwf).