Pharmacology & ToxicologybioRxivPreprint
Toxicity Prediction Tools Do Not Generalize to Novel Chemistry
Martin Weiss, Circe Hsu, Cailum M. K. Stienstra…·Antonio H. O. Fonseca
This study evaluates toxicity prediction tools on approved drugs, finding no method outperforms simple fingerprints, and highlighting the need for inputs beyond molecular structure.
DOI 10.64898/2026.10.26.761698