Artificial Intelligence in ADME Property Prediction.

Abstract

Absorption, distribution, metabolism, excretion (ADME) are key properties of a small molecule that govern pharmacokinetic profiles and impact its efficacy and safety. Computational methods such as machine learning and artificial intelligence have gained significant interest in both academic and industrial settings to predict pharmacokinetic properties of small molecules. These methods are applied in drug discovery to optimize chemical libraries, prioritize hits from biological screens, and optimize ADME properties of lead molecules. In the recent years, the drug discovery community witnessed the use of a range of neural network architectures such as deep neural networks, recurrent neural networks, graph neural networks, and transformer neural networks, which marked a paradigm shift in computer-aided drug design and development. This chapter discusses recent developments with an emphasis on their application to predict ADME properties.