Computational Drug Formulation

Many drugs emerging from current drug discovery pipelines are poorly-water soluble. This hinders delivering such drugs to the human body through the most convenient method; the oral route. Mixing a drug with oil components, known as “lipid-based formulation”, is one strategy to deliver poorly-water soluble drugs through the oral route. Understanding the fate of these formulations after oral administration is essential for the efficiency of the formulation. Yet, the complex environment in the gut limits performing experimental investigations. Thus, this thesis provides insight into predicting the fate of lipid-based drug formulations using computational molecular dynamics simulations.