Figure 2

Framework. The system comprises a core, in silico model supported by framework features for simulation and analysis. The framework simulates whole-body drug disposition experiments. The basic design has three grid spaces that abstractly map to the dissolution compartment, GI tract, and plasma. The arrows indicate grid-to-grid connections. Drug objects move between the interconnected spaces, and exit from the plasma grid. Simulated diffusion occurs within each grid. GI tract can be represented using multiple grids to introduce structural and functional heterogeneity. A reservoir space is an option, which can be added and connected to GI tract. Spaces shaded differently within GI tract indicate that their properties can be customized, should that be needed. Supporting framework components include a Data Processing Agent and graphical user interface. The Data Processing Agent parses parameter files and referent data for simulation setup, and accesses subject during simulation to automatically record and analyze measurements.