“…We show pkCSM achieved a performance as good as or better than similar methods currently available, presenting a significant improve in performance for 11 data sets (water solubility, Caco2 permeability, rat, Tetrahymena pyriformis, and minnow toxicity, P-glycoprotein inhibitors, and CYP450 1A2, C19, and 2C9 inhibitors). While chemical modifications and drug carriers can improve a compounds ADMET properties, − pkCSM provides a rapid and easy method to for early evaluation of compounds. In the Supporting Information, we apply these predictive models to understanding the pharmacokinetic and toxicity properties of diverse, challenging chemical sets, including macrocycles and antineoplastic drugs.…”