Latest release

Version 7.3.0

@msevestre msevestre released this Jun 13, 2018

Downloads:

Release Notes for the Open Systems Pharmacology Suite 7.3.0

New Features

Project snapshots

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

qualiplan

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)
  • Simulations
  • Parameter Identifications
  • Simulation comparisons

The following PK-Sim entities are not yet supported:

  • Sensitivity Analyses

To export a project to snapshot, select File ➡️ Export to Snapshot

⚠️ Snapshots for a project created with a version of PK-Sim <=7.2 might be incorrect. ⚠️
In this case PK-Sim will warn you. If exported anyway, the new project created from this snapshot may have some undesired deviations from the original projects, which must be corrected manually by the user.

warning

To load a project from snapshot, select File ➡️ Load from Snapshot

Display of user defined parameters at a glance

In a simulation or building block, it might be of interest to see an overview of all parameters changed by the user.

For this, a new User Defined parameter node was introduced into PK-Sim and MoBi.

userdefined

Value origin

To improve the documentation of parameter values used in PK-Sim and MoBi, the previous concept of Value description was extended to Value origin.

valueorigin

Value origin consists of 3 input fields:

  • Source which can be one of {Database, Internet, Parameter Identification, Publication, Other, Unknown}
  • Method which can be one of {Assumption, In Vitro, In Vivo, Manual Fit, Parameter Identification, Other, Unknown}
  • Value description as free text

For parameters coming from the PK-Sim database, value origin is already filled.
ℹ️ Note that this is still a work in progress and value origin may be empty. ℹ️

In most cases, value origin must be manually adjusted by the user. Exceptions are:

  • If the value is taken from Parameter Identification, value origin is automatically set to Parameter Identification
  • If the value is manually changed by the user AND value origin comes from PK-Sim database, value origin automatically changes to Unknown

Intestinal solubility as table function of pH

Intestinal solubility can now be defined as a linear interpolation of measured (pH, Solubility) data pairs.
This can be done in the Compound building block of PK-Sim.

phsol ➡️ phsol2

Command line interface (CLI)

CLI allows batch processing of multiple projects in PK-Sim.
To start PK-Sim CLI:

  • Open windows command prompt (cmd) and switch to PK-Sim installation folder.
  • Enter PKSim.CLI --help to show the list of available commads
  • Enter PKSim.CLI <COMMAND_NAME> --help (e.g. PKSim.CLI snap --help) to show options for a command
    cli

Fixed issues and Improvements

PK-Sim and MoBi

PK-Sim

MoBi

Installation Validator