Quickly find freely available drug and population models in our PBPK model repository.
The models provided have been collated from published examples which authors have shared in our Published Model Collection or developed as part of various global health projects in our Global Health Collection. This search facility searches both model collections simultaneously.
To contribute published user compound and/or population files, upload your files here: Upload Model Files
The submitted compound file describes the PBPK model for hyperforin (from St John's wort extract). The PBPK model implements first-order absorption model, full-PBPK (method 2) for its distribution and total CLint in HLM (whole organ metabolic clearance) calculated by the retrograde approach. The model accounts for the induction of CYP3A4, 2C9 and 2C19. It has been verified using the healthy population library available in Simcyp SImulator by default. The predictive performance of this model to predict herb-drug interactions with St John's wort was evaluated across a range of CYP substrates as detailed in the publication. https://link.springer.com/article/10.1007%2Fs40262-019-00736-6
Compound file from publication: Physiologically Based Pharmacokinetic Modeling for Olaparib Dosing Recommendations: Bridging Formulations, Drug Interactions, and Patient Populations Pilla Reddy, V., Bui, K., Scarfe, G., Zhou, D., Learoyd, M. (2018). Clinical Pharmacology and Therapeutics. https://doi.org/10.1002/cpt.1103 https://ascpt.onlinelibrary.wiley.com/doi/10.1002/cpt.1103 Note: The file is for the tablet form (Table 5 of the paper). The UGT1A1 Ki value of 48.4 µM is currently not included in the file.
The V21 RES-Dasabuvir model has been developed as a substrate of CYP2C8 and CYP3A4. Compound file and performance summary are available.
This is a compound file for rofecoxib - a mechanism based inhibitor of CYP1A2. The input values for the Rofecoxib PBPK model are listed in table 2 of the publication. The file uses a User input for fa and ka with a CV of 30% for each, a predicted fugut of 0.066 and a predicted Qgut of 16.271 L/h. Competitive CYP1A2 Inhibition with a Ki of 2.25 µM and fumic of 0.88 is also included in the file.
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