UniTox

Drug-induced toxicity is one of the leading reasons new drugs fail clinical trials. Machine learning models that predict drug toxicity from molecular structure could help researchers prioritize less toxic drug candidates. However, current toxicity datasets are typically small and limited to a single organ system (e.g., cardio, renal, or liver). Creating these datasets often involved time-intensive expert curation by parsing drug label documents that can exceed 100 pages per drug. Here, we introduce UniTox, a unified dataset of 2,418 FDA-approved drugs with drug-induced toxicity summaries and ratings created by using GPT-4o to process FDA drug labels. UniTox spans eight types of toxicity: cardiotoxicity, liver toxicity, renal toxicity, pulmonary toxicity, hematological toxicity, dermatological toxicity, ototoxicity, and infertility. This is, to the best of our knowledge, the largest such systematic human in vivo database by number of drugs and toxicities. We encourage the use of this data for drug development research. This dataset is NOT meant to guide healthcare decisions and is not medical advice. 

UniTox.csv contains the full set of drugs and toxicity ratings. UniTox-Small-Molecule-Benchmark.csv is a subset of UniTox that exclusively contains small molecules with SMILES strings. Models contains all models trained on the small molecule benchmark from the UniTox paper.