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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You can use a * character as a wildcard at the end of a alphanumeric search term. The search term must start with at least one character before the wildcard. E.g., Rifam* will get you “Rifampicin” and “Rifampin”.
You can also use a * character as a wildcard in the middle of a alphanumeric search term. The search term must still start with at least one character before the wildcard. E.g., Rif*in will also get you “Rifampicin” and “Rifampin” .
You can also use a * character as a wildcard at the start of a alphanumeric search term. However you must use forward slashes to delimit the search term and use a point before the wildcard. E.g., /.*picin/ will only get you “Rifampicin”.

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Found 126 Matches

Emtricitabine

Model Files Publication

Brand Name(s) include: Emtriva, Truvada

Disease: HIV

Drug Class: Nucleoside reverse transcriptase inhibitor

Date of Review: 2020

Number of Models Reviewed: 2

Number of Models added to the Repository: 2

The models at-a-glance

Version 13

Publication	De Sousa Mendes, M., Hirt, D., Urien, S., Valade, E., Bouazza, N., Foissac, F., Blanche, S., Treluyer, J. M., & Benaboud, S. (2015). Physiologically-based pharmacokinetic modeling of renally excreted antiretroviral drugs in pregnant women. British journal of clinical pharmacology, 80(5), 1031–1041.
Simcyp Version	V13
Published Model Application	Prediction of exposure in pregnancy
Absorption Model	First Order
Volume of Distribution Details	Full PBPK
Route of Elimination	Renal Elimination Includes uptake by OCT2 and efflux by MRP4 in the kidney
Perpetrator DDI	None

Advantages and Limitations	Model developed in healthy volunteers and verified in pregnant women. Renal transporters not verified with clinical data
Model Compound Files	v13_res_emtricitabine_simcyp_mendex2015

Version 17

Publication	De Sousa Mendes M, Chetty M. Are Standard Doses of Renally-Excreted Antiretrovirals in Older Patients Appropriate: A PBPK Study Comparing Exposures in the Elderly Population With Those in Renal Impairment. Drugs R D. 2019 Dec;19(4):339-350.
Simcyp Version	V17
Published Model Application	Prediction of exposure in renal impairment
Absorption Model	First Order
Volume of Distribution Details	Full PBPK
Route of Elimination	Renal Elimination Additional non-specific clearance
Perpetrator DDI	None
Advantages and Limitations	Model developed to extrapolate elderly populations and renally impaired populations. Model was verified in the elderly and young population
Model Compound Files	v17_res_emtricitabine_simcyp_mendex2019.cmpz

Search Score: 1

Indinavir

Model Files Publication

Brand Name(s) include: Crixivan

Disease: HIV

Drug Class: Protease inhibitor

Date of Review: 2020

Number of Models Reviewed: 1

Number of Models added to the Repository: 1

The model at-a-glance

Publication	Ke AB, Nallani SC, Zhao P, Rostami-Hodjegan A, Unadkat JD. A PBPK Model to Predict Disposition of CYP3A-Metabolized Drugs in Pregnant Women: Verification and Discerning the Site of CYP3A Induction. CPT Pharmacometrics Syst Pharmacol. 2012 Sep 26;1(9):e3.
Simcyp Version	V13
Published Model Application	Prediction of exposure in pregnancy
Absorption Model	First Order
Volume of Distribution Details	Full PBPK
Route of Elimination	CYP3A4 and renal clearance Nonlinear CYP3A4 kinetics
Perpetrator DDI	None
Advantages and Limitations	Model developed in healthy volunteers to simulate indinavir PK in pregnant women. Can simulate iv and oral data. Verified in healthy subjects and pregnant women in the third trimester. Fm_CYP3A4 not verified with clinical data.
Model Compound Files	v18_res_indinavir_simcyp_ke

Search Score: 1

Pyrimethamine

Model Files Publication

Brand Name(s) include: Daraprim

Disease: Malaria

Drug Class: Antimalarials

Date Updated: November 2021

Model at-a-glance

Absorption Model	First-Order
Volume of Distribution	Full PBPK (Method 2) Note: Kp scalar used
Route of Elimination	Non-specific hepatic metabolism (metabolizing enzymes not known)
Perpetrator DDI	OCT1 and OCT2 inhibitor
Validation	Three clinical studies were available for model verification. 100% of simulated Cmax and AUC were within 1.5-fold of observed and hence the model performance was deemed acceptable.
Limitations	The current model does not describe enzyme specific metabolism of pyrimethamine as there are no data for specific routes of metabolism. The current model does not mechanistically describe the absorption of pyrimethamine as the ADAM model over-predicts the extent of absorption. Although pyrimethamine is described as well absorbed in some literature, further analysis of the IV and PO data did not support this.
Updates in V19	Updated in vitrodata fup: 0.085 -> 0.095

Search Score: 1

Bosutinib_V18R2_Pfizer_20240809

Model Files Publication

The Bosutinib model uses a full PBPK distribution model (Method 2) and ADAM, where intestinal P-gp is accounted for (Km=0.38 uM, J_max = 15.45 pmol/min/cm², RAF = 4). The elimination is described via HLM clearance and assigned to CYP3A4, and a user defined renal clearance. An Immediate Release formulation is simulated with a user-defined solubility-pH profile. The performance of the file is described in Yamazaki et al., 2018 (Application of Physiologically Based Pharmacokinetic Modeling in Understanding Bosutinib Drug-Drug Interactions: Importance of Intestinal P-Glycoprotein - PubMed (nih.gov). In a follow-up paper using V18R2, the inputs for intestinal P-gp were updated (Km = 0.58 uM, J_max = 67.4 pmol/min/cm², REF = 1) based on Caco-2 data analysed in SIVA (Pan et al., 2021, Unraveling pleiotropic effects of rifampicin by using physiologically based pharmacokinetic modeling: Assessing the induction magnitude of P-glycoprotein-cytochrome P450 3A4 dual substrates - PubMed (nih.gov)).

Search Score: 1

Search the PBPK Model Repository

Searching Tips

Emtricitabine

The models at-a-glance

Version 13

Version 17

Indinavir

The model at-a-glance

Pyrimethamine

Model at-a-glance

Bosutinib_V18R2_Pfizer_20240809

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