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 72 Matches

Hyperforin_V17R1_UniversityOfSydney_20190131

Model Files Publication

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

Search Score: 1

Hydroxychloroquine_V18R1_PekingUniversityThirdHospital_20220209

Model Files Publication

PBPK model of Hydroxychloroquine and its metabolite of Desethyl-hydroxychloroquine. This file is a further development of the file for Hydroxychloroquine (V18R1) also available within this database: In Vitro Antiviral Activity and Projection of Optimized Dosing Design of Hydroxychloroquine for the Treatment of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) - PubMed (nih.gov)

Search Score: 1

Proguanil

Model Files Publication

Brand Name(s) include : Malarone (fixed dose combination with atovaquone)

Disease: Malaria, prophylaxis against Plasmodium falciparum in travelers

Drug Class: Antimalarials

Date Updated: March 2022

Related Files: Cycloguanil (metabolite of proguanil), Atovaquone (drug partner in fixed dose combinations)

Model at-a-glance

Absorption Model	First-Order
Volume of Distribution	Full PBPK (Method 2) Note: Kp scalar used
Route of Elimination	CYP2C19, CYP3A4, renal clearance
Perpetrator DDI	CYP2D6 Inhibitor
Validation	Proguanil and cycloguanil files were built using in vitro and clinical (Jeppersen et al., 1997) data 3 clinical studies describing single and multiple dose exposure of proguanil were used to verify the PBPK model. 66% of studies were within 2-fold, of which 33% were within 1.5-fold. A clinical DDI study where proguanil was the victim of a CYP2C19-mediated DDI was accurately recovered using the PBPK model.
Limitations	Prediction of proguanil exposure was complicated by not knowing the polymorphism classification of subjects in each study, hence the model performance was deemed acceptable using the criteria of being within 2-fold of observed. Verification needed for perpetrator DDI assessment as literature data is unavailable at this time With a large CL_Rcomponent and chemical relation to metformin, we hypothesise that proguanil may be a substrate for active transport in the kidney. However, owing to a lack of mechanistic information relating to active transport this cannot be built into the model.
Updates in V19	Modification of fm values Model converted from minimal to full PBPK distribution model Updated CYP2D6 IC50

Search Score: 1

Azithromycin

Model Files Publication

Brand Name(s) include: Zithromax

Disease: Malaria

Drug Class: Marcolide Antibiotic

Date Updated: March 2021

The model at-a-glance

Absorption Model	First-Order
Volume of Distribution	Full PBPK (Method 2) Note: A Kp scalar (0.04) was used in the model
Route of Elimination	No metabolism; a biliary CLint was input based on clinical data
Perpetrator DDI	None
Validation	Two clinical studies describing single and multiple dose exposure of atovaquone were used to verify the PBPK model. 100% of studies were within 1.5-fold.
Limitations	There are some data to suggest atovaquone is an inhibitor of BCRP. This is currently not included within the model.
Updates in V19	Updated in vitrodata LogP: 5.8 -> 8.4 Caco-2 P_app > 300 x 10-6 cm/s Propranolol Papp 101 x 10-6 cm/s Optimized ka and t_lag Converted from minimal PBPK model to full PBPK model

Search Score: 1

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Hyperforin_V17R1_UniversityOfSydney_20190131

Hydroxychloroquine_V18R1_PekingUniversityThirdHospital_20220209

Proguanil

Model at-a-glance

Azithromycin

The model at-a-glance

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