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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

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Found 118 Matches

Morphine&Morphine-3-Glucuronide_V18R1_UniversityOfNorthCarolina_20201005

Model Files Publication

The submitted workspace file is for Morphine and Morphine-3-glucuronide compound files, with a full PBPK distribution model, ADAM and permeability-limited liver. The model also includes enterohepatic recycling and cleavage of the glucuronide in the gut lumen. The Sim-Healthy Volunteers population library was modified with regards to the relative enzyme abundance of luminal deglucuronidation. The setting in the workspace reflects the trial design from Stuart-Harris et al., 2000. Stuart-Harris R, Joel SP, McDonald P, Currow D, Slevin ML. The pharmacokinetics of morphine and morphine glucuronide metabolites after subcutaneous bolus injection and subcutaneous infusion of morphine. Br J Clin Pharmacol 49 207-214. (2000)

Search Score: 1

Zepatier_V19R1_Pfizer_20210804

Model Files Publication

An optimized Rosuvastatin (V19) model was used and DDIs predominantly driven by gut BCRP inhibition are reasonably recovered. Altogether, the following inhibitors were used: Capmatinib Fenebrutinib Fostamatinib Itraconazole Zepatier The workspace represents the DDI between Rosuvastatin and Zepatier. Zepatier is an antiviral medicine that contains the active substances elbasvir and grazoprevir. The two compounds were simulated as Inhibitor 1 and Inhibitor 2, respectively. Link to the publication with further details: http://doi.org/10.1002/psp4.12672

Search Score: 1

Quinine

Model Files Publication

Brand Name(s) include: Qualaquin

Disease: Malaria

Drug Class: Antimalarials

Date Updated: 2021

The model at-a-glance

Absorption Model	First-Order
Volume of Distribution	Minimal PBPK (Method 1)
Route of Elimination	CYP3A4 (fm = 0.50); renal clearance (fe = 0.1)
Perpetrator DDI	CYP2D6 Inhibitor
Validation	Three clinical studies describing Quinine PK were identified for model verification. Three clinical DDI studies where quinine was the victim of CYP-mediated DDIs were used to verify the PBPK model. All studies were well recovered with simulated Cmax and AUC GMRs within 1.5-fold of the observed
Limitations	The Simcyp quinine PBPK model was able to recover interactions CYP3A inducers and inhibitors with reasonable accuracy. Verification needed for perpetrator DDI assessment as literature data is unavailable at this time.
Updates in V19	Updated in vitrodata fup: 0.199 -> 0.37 Caco-2 A -> B Permeability: 70 x 10-6 cm/s -> 39 x 10-6 cm/s Propranolol reference Permeability: 101 x 10-6 cm/s -> 45 x 10-6 cm/s Minimal PBPK with Vss predicted through Method 1 Updated retrograde clearance

Search Score: 1

Rilpivirine

Model Files Publication

Brand Name: Edurant, Rekambys

Disease: HIV

Drug Class: non-nucleoside reverse transcriptase inhibitor

Version: 21

Date Updated: March 2024

The model at-a-glance

Absorption Model	First order
Volume of Distribution Details	Full PBPK (Method 3)
Route of Elimination	CYP3A4 = 63.2%; Additional HLM = 36.8%
Perpetrator DDI	CYP3A4 Inhibition CYP3A4 Induction
Validation	The refined model was able to recover clinically observed concentration-time profiles of rilpivirine following single and multiple dosing. Seven clinical DDI studies where rilpivirine was administered with either efavirenz, ketoconazole, rifampin, or rifabutin were used to verify the PBPK model of rilpivirine as a victim. In comparison of predicted vs. observed AUC, 85.7% of the studies were within 1.5-fold. Three clinical DDI studies where rilpivirine was administered with either sildenafil, ethinylestradiol, or midazolam were used to verify the PBPK model of rilpivirine as a perpetrator. In comparison of predicted vs. observed AUC, 100% of the studies were within 1.25-fold.
Limitations	The net in vivo effect of rilpivirine as either an inhibitor or an inducer of CYP3A appears to be negligible based on the available DDI studies

Search Score: 1

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Morphine&Morphine-3-Glucuronide_V18R1_UniversityOfNorthCarolina_20201005

Zepatier_V19R1_Pfizer_20210804

Quinine

The model at-a-glance

Rilpivirine

The model at-a-glance

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