In Silico Absorption and Deposition of Drugs

Modeling is performed at multiple scales using a wide range of techniques. We use a combination of physics-based methods (molecular dynamics, docking) and empirical structure-property relationships (QSPR) as well as protein structure modeling to understand the molecular interactions between drugs and cell membranes, as well as the function of transport proteins.

At the cell and tissue level, kinetic and physics-based (stochastic dynamics) techniques are used to study the effects and interactions of various drug distribution phenomena, and physiologically based pharmacokinetic modeling is used to connect to the clinical in vivo environment. At all levels, data from experiments are integrated into the modeling to improve predictions and rationalize experimental observations.