Search the PBPK Model Repository

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 126 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

Dolutegravir

Model Files Publication

Brand Name: Tivicay

Disease: HIV

Drug Class: HIV integrase inhibitor

Version: 21

Date Updated: March 2023

The model at-a-glance

Absorption Model	ADAM (precipitation with solution)
Volume of Distribution Details	Full PBPK (Method 3)
Route of Elimination	CYP3A4 = 21%; UGT1A1 = 51%; Additional HLM = 28%
Perpetrator DDI	OCT2 MATE
Validation	Model can recover positive food effect for single and multiple dose. The UGT1A1 fm was verified against UGT1A1 genotype study and with rifampin and atazanavir DDI studies. The fm of CYP3A4 was verified against nevirapine, rifabutin, rifampin, atazanavir, efavirenz, and carbamazepine. One clinical study in which dolutegravir was administered with metformin was used to verify the Ki of OCT2 and MATE. Nine clinical DDI studies where dolutegravir was administered with either nevirapine, rifampicin, rifabutin, ritonavir, atazanavir, efavirenz, and carbamazepine were used to verify the PBPK model. In comparison of predicted vs. observed AUC, 100% of the studies were 2-fold and 67% were within 1.25-fold.
Limitations	DDI with efavirenz and carbamazepine are underpredicted, likely because efavirenz and carbamazepine are inducers of UGT1A1 which is not considered in the current efavirenz and carbamazepine compound files.

Search Score: 1

Darunavir

Model Files Publication

Brand Name(s) include: Prezista, Prezcobix, Rezolsta

Disease: HIV

Drug Class: Antiretroviral

Date of Review: 2020

Number of Models Reviewed: 2

Number of Models added to the Repository: 2

The model at-a-glance

Publication – MODEL 1	Wagner et al., Physiologically-Based Pharmacokinetic Modeling for Predicting the Effect of Intrinsic and Extrinsic Factors on Darunavir or Lopinavir Exposure Co-administered with Ritonavir. J Clin Pharmacol. 2017 October ; 57(10): 1295–1304. (FDA model)
Simcyp Version	V13
Published Model Application	Prediction of exposure in hepatic impairment
Absorption Model	First-Order
Volume of Distribution Details	Minimal
Route of Elimination	CYP3A4, Non-specific metabolism, renal clearance Bottom-up approach for clearance, f_m,CYP3A4 was optimized with clinical DDI data with ketoconazole
Perpetrator DDI	CYP2B6 Competitive Inhibitor CYP2C9 Competitive Inhibitor CYP2C19 Competitive Inhibitor CYP2D6 Competitive Inhibitor CYP3A4 Competitive Inhibitor CYP3A5 Competitive Inhibitor
Advantages and Limitations	Model developed to predict the impact of CYP3A4. f_m,CYP3A4 was optimized with clinical DDI data with ketoconazole. Model recovers PK data after IV administration and single and multiple oral doses to healthy volunteers. Model was used to evaluate the impact of hepatic impairment. Perpetrator DDI not verified with clinical data.
Model Compound Files	v18_darunavir_wagner. cmpz v18_darunavir_600_mg_wagner. wksz

Publication – MODEL 2	Colbers, A., Greupink, R., Litjens, C., Burger, D., & Russel, F. G. (2016). Physiologically Based Modelling of Darunavir/Ritonavir Pharmacokinetics During Pregnancy. Clinical pharmacokinetics, 55(3), 381–396.
Simcyp Version	V13
Published Model Application	Prediction of exposure in pregnancy
Absorption Model	ADAM (transporter efflux and influx included)
Volume of Distribution Details	Full (permeability liver model, transporter efflux and influx included)
Route of Elimination	CYP3A4 and renal clearance ‘Bottom-up’ approach for CYP3A4 clearance from HLM data Non-linear CYP3A4 kinetics
Perpetrator DDI	None
Advantages and Limitations	Model developed to extrapolate darunavir pharmacokinetics in pregnancy. CYP3A4 enzyme kinetics derived from HLM data only. Linked with ritonavir PBPK model. Model recovers single dose PK data with and without ritonavir
Model Compound Files	v18_darunavir_colbers. cmpz v18_darunavir_600_mg_colbers. wksz v18_darunavir_with_ritonavir_colbers. wksz

Search Score: 1

Search the PBPK Model Repository

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Morphine&Morphine-3-Glucuronide_V18R1_UniversityOfNorthCarolina_20201005

Zepatier_V19R1_Pfizer_20210804

Dolutegravir

The model at-a-glance

Darunavir

The model at-a-glance

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