Physiologically-based metabolite kinetic models
We used the popular Open-Systems-Pharmacology tool (PK-Sim) in combination with 1) experimental metabolite concentrations data in physiological compartments (blood plasma, urine, feces) and 2) physicochemical compound parameters from the human metabolome data base (HMDB) to establish an array of endogenous physiologically-based metabolite kinetic (PBMK) models.