Patent ID: 7765092

Claim:
A computer program stored on a computer readable medium for carrying out the method of calculating one or more ADME (Absorption, Distribution, Metabolism, Excretion) properties of a compound, the method comprising the following steps: (a) inputting one or more molecular properties of the compound into a biophysical model representing a physiologically based pharmacokinetic model, the biophysical model describing a relationship between the one or more molecular properties and the one or more ADME properties, (b) determining the one or more ADME properties based on the one or more molecular properties in the biophysical model, and (c) outputting the one or more ADME properties to a user, wherein the biophysical model comprises a physiologically based pharmacokinetic submodel for each of a plurality of organs, the submodels being connected to one another by a blood flow model and the relationship between the organs and blood being described by mass equilibrium equations.