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” .
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Found 126 Matches

Artemether

Model Files Publication

Brand Name(s) include: Coartem

Disease: Malaria

Drug Class: Antimalarials

Date Updated: June 2021

The model at-a-glance

Absorption Model	First-Order
Volume of Distribution	Full PBPK (Method 2) Note: A Kp scalar (0.5) was used in the model along with optimized partitioning into adipose tissue (Kp,adipose = 0.5) to recover the clinical observed data.
Route of Elimination	CYP2B6 and CYP3A4 (non-linear kinetics); incorporates autoinduction of CYP2B6
Perpetrator DDI	Induction of CYP2B6
Validation	Two clinical studies describing single dose exposure and two describing multiple dose exposure of artemether were used to verify the PBPK model. The single dose exposures were within 1.5-fold of observed for both studies. The multiple dose exposures were slightly over-predicted at 2.02 and 2.63-fold for the two studies. Clinical DDI studies with ketoconazole, rifampicin and efavirenz where artemether was the victim of CYP3A4 (and CYP2B6 for efavirenz)-mediated DDIs were accurately recovered (within 1.25-fold) using the PBPK model. A clinical DDI study with efavirenz, where artemether was the perpetrator of a CYP2B6-mediated DDI was accurately recovered (within 1.25-fold) using the PBPK model.
Limitations	The tendency towards over-prediction of artemether exposure upon multiple dosing could indicate a greater extent of induction is required. However, any increase in induction potency resulted in under-prediction of single dose exposure, which is of greater importance for the therapeutic effect of artemether.
Updates in V19	Updated in vitrodata fu: 0.083 -> 0.038 B:P: 1.7 -> 1.1 Optimized ka and t_lag Converted from minimal PBPK model to full PBPK model Optimized CYP2B6 IndC₅₀

Search Score: 1

Lopinavir

Model Files Publication

Brand Name(s) include: Kaletra (fixed dose combination with low dose ritonavir)

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	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
Absorption Model	First-Order
Volume of Distribution Details	Minimal PBPK
Route of Elimination	CYP3A4 and renal clearance
Perpetrator DDI	CYP3A4 time-dependent inhibitor CYP3A5 time-dependent inhibitor
Advantages and Limitations	Model developed to predict the impact of hepatic impairment on lopinavir PK. Accurately replicates 400 mg dose (therapeutic dose). Overprediction of 200 mg dose and underprediction of 800 mg single dose. DDI with ritonavir works with ritonavir file published in V18, but not the updated V19 file. Perpetrator DDI not verified.
Model Compound Files	v13_res_lopinavir_simcyp_wagner v13_res_ritonavir_simcyp_wagner

Search Score: 1

Budesonide_V22R1_UniversityOfManchester_20240502

Model Files Publication

The Budesonide compound file was evaluated in a Crohn’s Disease (CD) population (PMID: 37765205) and two workspaces are supplied to recover the pharmacokinetic profiles published by Ludin et al. in 2001 and Wilson et al., 2017. The Crohn’s disease population is based on the population presented in PMID: 36056298 (link). A third workspace recovers the clinical profile for Budesonide in a healthy volunteer population (Edsbäcker et al., 2004).

Lundin, P.; Naber, T.; Nilsson, M.; Edsbäcker, S. Effect of food on the pharmacokinetics of budesonide controlled ileal release capsules in patients with active Crohn’s disease. Aliment. Pharmacol. Ther. 2001, 15, 45–51.

Wilson, A.; Tirona, R.G.; Kim, R.B. CYP3A4 activity is markedly lower in patients with Crohn’s disease. Inflamm. Bowel Dis. 2017, 23, 804-813.

Edsbäcker S., B. Bengtsson B., Larsson P., Ludin P., Nilsson A., Ulmius J., Wollmer P., A pharmacoscintigraphic evaluation of oral budesonide given as controlled-release (Entocort) capsules. Aliment Pharmacol Ther. 2003; 17: 525–536.

Search Score: 1

Methotrexate_RES_V17R1_Simcyp_20180228

Model Files Publication

Simcyp developed Methotrexate compound file. Compound summary included. This was developed as a research file and its current status and limitations are outlined in summary document.

Search Score: 1

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Artemether

The model at-a-glance

Lopinavir

The model at-a-glance

Budesonide_V22R1_UniversityOfManchester_20240502

Methotrexate_RES_V17R1_Simcyp_20180228

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