title: Use of a simulated annealing algorithm to fit compartmental models with an application to fractal pharmacokinetics.
abstract: Increasingly, fractals are being incorporated into pharmacokinetic models to describe transport and chemical kinetic processes occurring in confined and heterogeneous spaces. However, fractal compartmental models lead to differential equations with power-law time-dependent kinetic rate coefficients that currently are not accommodated by common commercial software programs. This paper describes a parameter optimization method for fitting individual pharmacokinetic curves based on a simulated annealing (SA) algorithm, which always converged towards the global minimum and was independent of the initial parameter values and parameter bounds. In a comparison using a classical compartmental model, similar fits by the Gauss-Newton and Nelder-Mead simplex algorithms required stringent initial estimates and ranges for the model parameters. The SA algorithm is ideal for fitting a wide variety of pharmacokinetic models to clinical data, especially those for which there is weak prior knowledge of the parameter values, such as the fractal models.
authors: Department of Physics, Faculty of Science, University of Alberta, Edmonton, Alberta, Canada. rmarsh@ualberta.ca <rmarsh@ualberta.ca>
authors: Rebeccah E
authors: RE
authors: Marsh
authors: Terence A
authors: TA
authors: Riauka
authors: Steve A
authors: SA
authors: McQuarrie
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D017709:Fractals; D008954:Models, Biological; D010599:Pharmacokinetics