Table 1:
Overview of Generic PBTK Modeling Tools.
| SimCYP | ADMET Predictor / GastroPlus | PK-Sim | IndusChemFate | httk | |
|---|---|---|---|---|---|
| References | Jamei, Marciniak [19] | Lukacova, Woltosz [69] | Eissing, Kuepfer [70] | Jongeneelen and Berge [71] | Pearce, Setzer [27] |
| Availability | License, but inexpensive for research | License, but inexpensive for research | Free: http://www.open-systems-pharmacology.org/ | Free: http://cefic-lri.org/lri_toolbox/induschemfate/ | Free: https://CRAN.R-project.org/package=httk |
| Open Source | No | No | GitHub | No | CRAN and GitHub |
| Default PBTK Structure | Yes | Yes | Yes | Yes | Yes |
| Population Variability | Yes | Yes | Yes | No | Yes |
| Data Needs | High/Low | High/Low | High | High | Low |
| Typical Use Case | Drug Discovery | Drug Discovery | Drug Discovery | Environmental Assessment | Screening |
| Batch Mode | Yes | Yes | Yes | No | Yes |
| Graphical User Interface | Yes | Yes | Yes | Excel | No* |
| Built-in Chemical-Specific Library | Many Clinical Drugs | No | Many pharmaceutical- specific models available | 15 Environmental Compounds | 980 Pharmaceutical and ToxCast Compounds |
| Ionizable Compounds | Yes | Yes | Yes | No | Yes |
| Export Function | No | No | Matlab and R | No | SBML and Jarnac |
| R Integration | No | No | Yes (2017) | No | Yes |
| Reverse Dosimetry | Yes | Yes | Yes | No | Yes |