Data files

The Results of the analysis are structured in three parts:

1. The results of the main analysis
2. The results with a broader prior (Sensitivity analysis)
3. The Results of the multiple period comparison

For each part, full posterior traces for all analysis and visualizations of the paper are avalable.

Furthermore the diagnostics and traces were added for the different analysis. The trace for the mulitple comparison was to large to upload it and is available on request.

The classification in reproducible and not reproducible models was made by Tiwari et al.

Citations were looked up in Scopus, Web of Science and Google Scholar.

The following journals had to be excluded, as Journal Impact Factors (JIF) were missing or papers were discontinued:

• Experientia was closed 1996 and continued as Cellular and Molecular Life Sciences 1997
• The American journal of physiology – split into fields 1977, further splits in 1980 and 1989
• IFAC Proceedings Volumes – last issue ...

This code uses the PEtab problem (written in the yaml file) to perform MCMC sampling with pyPESTO. Afterwards an ensemble is created, that allows to compute the posterior predictive distribution and therefore the credibility intervals for the model output.

The sampling.py scipt of pyPESTO visulize was adjusted for an improved visualization. The used code was also uploaded.

A Conda environment file (.yml) containing the specific version of Python and installed packages with the according versions, ...

Complete posterior distributions for each drug and condition.

The files are in the hdf5 format and contain the complete information of the analysis for a FAIR data sharing.

The parameters A and B were estimated for the function f(x)=x⋅e^(B-Ax) and the AUC was calculated for the decay phase only. For OH-Midazolam the fourth replicate in the 2 weeks condition has an outlier in the measurement after six hours (more than 2SD above the mean of this condition) and was omitted for the AUC calculation as this could not be fitted to an exponential decay.

For each drug and condition, there is one:

• Visualization of the marginals and the sampling traces
• The credibility intervals for the parameters with the median
• Visualization of the individual ensemble output predictions with boxplots of the underlying data

Furthermore all conditions of the ensemble output predictions for one drug are visulized in one plot.