The Open Systems Pharmacology Suite offers a convenient handling of experimental data that you wish to compare with your simulations, e.g. observed data. The dialogues that cover this feature are called by clicking on the Observed Data button in the Import/Export ribbon bar. The following steps are described in detail in Shared Tools - Import and edit of Observed Data.
The Import function of individual and population simulations allows you to use simulations that have been modified outside of PK-Sim® - most likely using MoBi® - in the PK-Sim® environment. This has several advantages:
Simulations are handled in the well-known PK-Sim® environment.
An imported simulation can be handled for the most part like any other simulation built in PK-Sim®.
All simulations can be saved in one project file.
The user has access to all new parameters defined in MoBi®. This is especially useful when a simulation was enhanced for instance with a submodel that requires some parameterization.
In summary, the user will be able to simulate complicated scenarios like drug-drug-interactions, parent-metabolite interactions and pharmacokinetic/ pharmacodynamic scenarios in PK-Sim® after importing the respective models.
To load an individual simulation, do the following
Click on the Individual Simulation icon in the Import/Export tab and specify the file to be imported. The simulation will be imported into the project and will be available from the Simulation Explorer.
Any imported simulation behaves exactly like any standard PK-Sim® simulation with the exception that its structure cannot be altered. That means that it is not possible to swap parts of the simulation using the building block concept described in Modules, Philosophy, and Building Blocks.
If an imported simulation contains parameters that are unknown in PK-Sim®, they can be found in the simulation parameter tree under the node MoBi®.
To load a population simulation, do the following
Click on the Population Simulation icon in the Import/Export tab. In the Simulation panel of the opening window, you have to select the file to be imported.
In the Population panel, the population used to run the population simulation needs to be specified. There are three different ways of defining the aforementioned population:
Use a population that is defined as building block in your current project. Available populations are itemized in the drop down menu of the Population field. In addition, you can define a new population by clicking on the Add button or load a population from a template by clicking on the Load from template button.
Load a population from a CSV file. This is typically a file that was previously generated from a population (and saved in CSV format). You use this option if you want to manually modify the default distribution generated by PK-Sim® for a given parameter or if you wish to vary parameters that were created in MoBi® and that PK-Sim® is not aware of. The file is selected by specifying the population file path.
Allocate the number of individuals. This is typically used when importing a simulation that was entirely created in MoBi® and is not based on a PK-Sim® model. In that case, all distributed parameters defined in the simulation will be randomly varied according to their distribution. Also all parameters marked with the flag “Can be varied in a population” in MoBi® can be varied manually after importing in the User Defined Variability tab of PK-Sim®.
You can export the simulation results (concentration-time profiles within all included organs and compartments) to MS-Excel® by
Right mouse click on the simulation name within the Simulations Explorer and select Export results to Excel
A window opens where you can enter the Excel® file name and the file type (*.xls or *.xlsx). Then Excel® is automatically started showing the exported data.
You can export a PK-Sim® simulation to MoBi® by one of the following steps:
Click on the MoBi icon in the Export group of the Modeling & Simulation tab
Right mouse click on the simulation name within the Simulations Explorer and select Export To MoBi...
The program MoBi® will open with the exported simulation. You can then save the exported simulation within MoBi® in MoBi® format (*.mbp3 file).
The Shared Modeling File (*.pkml) can be used to load single building blocks of a PK-Sim® simulation into a MoBi® project. You can also load a whole simulation from a *.pkml file into a MoBi® project in order to couple two models. To export a PK-Sim® simulation to a *.pkml file:
Right mouse click on the simulation name in the Simulations Explorer
and select Save Simulation to MoBi pkml format ...
A window opens where you can choose the directory and enter the *.pkml file name. The file is saved an can be subsequently opened from MoBi®.
Via exporting the simulation to PDF format a report will be generated. For details please see Reporting.
Right mouse click on the simulation name within the Simulations Explorer and select Export for Matlab / R ...
A window opens where you can choose the directory and enter the *.xml file name. The file is saved and can be subsequently opened from Matlab® or R.
You can export a PK-Sim® simulation to a text file that contains all model and simulation details: model structure, rate equations and parameter values. You can export the simulation by
Right mouse clicking on the simulation name within the Simulations Explorer and selecting Export Simulation Structure To File...
A window opens where you can choose the directory and enter the file name. The file is saved and can be subsequently opened with a suitable text editor.
You can export the project history that contains any user action to an Excel® file. In order to do so:
Click on the Create Report icon in the Export group of the Modeling & Simulation tab
A window opens where you can choose the directory and enter the *.xls file name.
You can export the physiological parameters which are varied within a population to a table (*.csv format) by
Right mouse click on the population name within the Building Blocks Explorer
and select Export To CSV...
If you have created a population simulation you can also export the population data by right mouse click on the simulation name within the Simulations Explorer and select Export To CSV...
A window opens where you can choose the directory and enter the *.csv file name.
PK-Sim includes various structural models together with relevant physiological and molecular databases for PBPK modeling of small and large molecules in different animal species and human populations. Relatively few inputs from the user are required to setup a complete PBPK model.
Model and/or data information stored in PK-Sim databases may change over time (e.g. in order to reflect the newest scientific findings) and be incorporated into newer PK-Sim versions. It may be of interest to the user to incorporate those changes into existing projects.
If an old project is simply opened with a new PK-Sim version, it will contain old model information, old anatomical/physiological data etc. and will not make use of improvements in the new version. The most appropriate way to incorporate the new knowledge would be to recreate, from scratch, the existing project in the new PK-Sim version.
To simplify this task, a concept of project snapshot is introduced in PK-Sim 7.3.
A project snapshot contains the minimal amount of information required to recreate the project from scratch. This includes the information on primary substance specific input parameters (e.g. molecular properties like molecular weight, lipophilicity, etc.) and required inputs (e.g. demographic characteristics) for defining the system parameters. Further, any changes made in the existing model, such as a change in liver volume, that is not a default value, will be stored in the snapshot and included in the new model once recreated from the snapshot.
Project snapshots are human-readable text files in JSON format
The following PK-Sim entities are currently supported by snapshots and will be recreated when a project is loaded from snapshot:
All building block types (incl. observed data)
The following PK-Sim entities are not yet supported:
To export a project to snapshot, select File :arrow_right: Export to Snapshot
To load a project from snapshot, select File :arrow_right: Load from Snapshot