Computational Modeling of Drug Oral Bioavailability

The oral bioavailability of a drug is a critical factor in determining its therapeutic efficacy. Computational modeling approaches have emerged as valuable tools for predicting drug bioavailability, becoming crucial throughout the pipeline of drug discovery and development. This chapter presents an overview of computational modeling techniques employed in the study of drug bioavailability, especially focusing on physiologically based pharmacokinetic (PBPK) modeling and the latest technologies of machine learning and artificial intelligence. We conclude that in silico prediction of bioavailability is one of the areas that has seen significant technical improvements in recent years, and continued advances in state-of-the-art technologies such as artificial intelligence will enable more accurate and reliable prediction of drug bioavailability.