Computational modelling

Computational modeling is the science to explain, understand, and/or predict the behaviour of complex physicochemical systems or processes using computer technology. This has been used for many years in many areas and has developed into a powerful tool in the design of pharmaceuticals. We use Finite Element Methods (FEM) modelling software to study the feasibility of polymer drug delivery systems.

The first step in developing a drug delivery system is to assess the critical parameters. Solubility and diffusivity of the drug in the polymer are the most important parameters for polymer-based delivery systems. We have developed accurate experimental methods to determine both solubility and diffusivity in polymers.

The next step in development is to build a model that incorporates the critical parameters and the geometry of the delivery system. Simulation is done by adjusting the geometry and observing how the changes affect the results predicted by the drug delivery model. The simulation helps to better the understanding of the drug delivery process and allows for a more efficient development of an optimal system. An example is provided by the figure where the influence of skin thickness on the release rate of a drug delivery system is shown. Here the simulated release rate is compared to the measured release rate.