Applications of Mechanistic Modeling and Simulations in Compound and Dosage Forms Selections

Authors: Mintah EA
Publication: Mercer University College


Physiologically based pharmacokinetic (PBPK) modeling and simulation techniques have been adopted in the pharmaceutical industry to aid in compound selection and dosage form development in recent years. This is a result of easier access to computers and advanced knowledge of species physiology. The mechanistic modeling approach utilizes the compound’s physiochemical properties, formulation related factors, route of administration and species physiology in order to predict the concentration time profile in plasma and tissues. In this dissertation, different predictive and mechanistic models (ADMET®, ACAT®, OCCAT® and metabolite tracking approaches in Gastroplus®) were applied to simulate the concentration time profiles of various compounds.