Introduction to computational oral absorption simulation

Abstract

Computational oral absorption simulation (COAS) is anticipated to be a powerful tool in improving the productivity of drug discovery and development. This article reviews the theories of pharmaceutical sciences that consist of COAS. Although most of these theories are classical, they are revisited from the context of modern drug discovery and development. The theories of solubility, diffusion, dissolution, precipitation, intestinal membrane permeation and gastrointestinal transit are comprehensively described. Prediction strategy is then discussed based on the biopharmaceutical classification system. In the final part, good simulation practice is proposed and many frequently asked questions answered.

Keywords::

• dissolution
• oral absorption
• permeability
• precipitation
• simulation
• solubility

Acknowledgement

The author would like to thank M Cram (Pfizer, PGRD, UK)for his critical reading of the manuscript and the Pfizer global formulation biomodelling network members, especially, S Sutton, K Sagawa, M Gumkowski, P-C Chiang, J Ma, and drug delivery group members, especially, M McAllister, J Bennett, L Reading and U Vivanco. The author would like to thank H Jones and J Davis (Pfizer, PGRD, UK) for discussions and B Henry and T Mano (Pfizer) for their support in this investigation.