Fig. 2.

Conceptual overview of the simulation and analysis strategy. A For each compound various PBK models were generated using all combinations of available input parameter sources. Their performance was then compared against gathered concentration–time profiles. B The simulation and evaluation of PBK models built from the various parameterisation sources was split into three steps, each focusing on the evaluation of a separate level of ADME processes. C Model performance was first evaluated at the level of individual simulations as the difference between model simulation and observed data. Then, for every parameterisation strategy, the median error of all compounds was used as a measure of the performance of that parameterisation strategy. Finally, comparing all performances of all strategies using the same input property prediction tools allowed benchmarking of the various tools against each other