Perspectives on the use of machine learning for ADME prediction at AstraZeneca

A drug's pharmacokinetic (PK) profile will determine its dose and the frequency of administration as well as the likelihood of observing any adverse drug reactions.It is important to understand these PK properties as early as possible in the drug discovery process, ideally, to accurately predict these prior to synthesising the molecule leading to significant improvements in efficiency.In this paper, we describe the approaches used within AstraZeneca to improve our ability of predicting the preclinical and human pharmacokinetic profiles of novel molecules using machine learning and artificial intelligence.We will show how combining chemical structure-based approaches with experimentally derived properties enables improved predictions of