An update on computational oral absorption simulation

Introduction: Within the last decades, computational models have developed rapidly and some of these models have proven useful in understanding how physiological, physicochemical and formulation factors affect oral drug absorption. Nowadays, complex computer-based absorption models are being used as standard tools in both academia and the pharmaceutical industry at several stages of the drug development process. Areas covered: Areas covered include the progress of computational tools for predicting drug absorption. The various qualitative and quantitative approaches that have been proposed are summarized, with special emphasis on a key tool for predicting oral drug absorption, physiologically based pharmacokinetic modeling (PBPK). The theories of the different models are described and recent applications within drug research and development are summarized and evaluated. Additionally, the current state of computational absorption models is discussed, including areas for potential improvements. Expert opinion: The field of pharmacokinetics modeling has undergone a major transformation over the last 10 – 20 years and there will most likely be even more exciting developments ahead. With the availability of generic physiologically based absorption models, more and more case examples using PBPK models have been published that demonstrate either improved ability to predict oral drug absorption or have allowed a more mechanistic interpretation of experimentally observed data.