Computational modeling is widely used in ODDL to integrate together the properties of drugs and delivery systems with their pharmacokinetic and pharmacodynamic performance in vivo. The simulation models are useful also for pharmacokinetic scaling from in vitro to in vivo situation and from preclinical animal models (mouse, rat, rabbit) to humans.

Molecular modeling activities include mostly cheminformatics approaches that aim to build correlations between the molecular structure and ocular drug delivery. Quantitative structure–property relationship (QSPR) models summarize a relationship between the chemical structure and certain pharmacokinetics parameters to predict the activities of new molecules. Such models have been built for corneal and conjunctival permeability, intravitreal clearance and melanin binding. The models enable early kinetic prediction early in drug discovery, even before synthesis.

Pharmacokinetics modeling aims to integrate kinetic drug and delivery system parameters into the ocular in vivo context thereby helping drug development and interspecies scaling. The kinetic models can also use QSPR based parameter values as inputs. The models have been built for as topical, intravitreal and systemic routes of drug administration. Both top-down curve fitting approaches and bottom-up simulations are used in model building. Our most extensive model is based on finite element modeling and this model divides the eye in thousands of compartments that will help in describing passive diffusion, flow factors and pressure differences. Overall, the models can be tailor-made to meet the customer requirements. They are valuable tools that provides rationale guidance to the experimental work and design of drugs and delivery systems.

If you need any further information, please contact our expert arto.urtti(at)uef.fi