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.

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Found 147 Matches

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

Rivaroxaban_V17R1_NationalUniversityofSingapore_20200923

Model Files Publication

https://dmd.aspetjournals.org/content/47/11/1291/tab-article-info This workspace was developed to recapitulate the magnitude of drug-drug interaction reported between Rivaroxaban and Verapamil as reported by Greenblatt et al. (https://pubmed.ncbi.nlm.nih.gov/29194698/) Note 1: In Table 1 of the publication the Caco-2 Papp (pH 7.4:7.4) was reported as 8 x 10-6 cm/s; however, the Rivaroxaban file in the workspace is using a Caco-2 Papp (pH 7.4:7.4) of 21.8 x 10-6 cm/s. This Papp is in line with the reported scalar in the EXCEL outputs and the Table 1. The obtained Rivaroxaban plasma concentration time profile is in line with the reported Figure 2C in the publication. Note 2: In Table 1 of the publication, input data for Mech KiM are stated; however, the Rivaroxaban file in the workspace is using a User Input for the renal clearance of 3.1 L/h; while the input data for Mech KiM are included in the compound file, they are not activated within the workspace, which is mimicking a DDI with Verapamil and Norverapamil. Note 3: Bile:micelle parameters were changed from 3.4 to 3.5.

Search Score: 1

Mefloquine

Model Files Publication

Brand Name(s) include: Lariam, Mephaquin, Mefliam

Disease: Malaria

Drug Class: Antimalarials

Date Updated: November 2021

The model at-a-glance

Absorption Model	First-Order
Volume of Distribution	Full PBPK (Method 2)
Route of Elimination	CYP3A4 (fm =100); renal clearance (fe = 0.05)
Perpetrator DDI	CYP2C9 Inhibitor CYP2D6 Inhibitor CYP3A4 Inhibitor
Validation	Six clinical studies describing single and multiple dose exposure of mefloquine were used the verify the PBPK model. Most of the studies (83%) were within 1.5-fold, with all simulations falling within 2-fold of the observed values. Two clinical DDI studies where mefloquine was the victim of a CYP3A4-mediated DDI were accurately recovered using the PBPK model.
Limitations	Only profiles of plasma concentrations assessed, many studies report blood concentrations Mefloquine has significant uptake into erythrocytes and haematocrit levels typically not reported Could be important in disease population (Possible time-varying B/P for Malaria patients?) Cmax for doses > 750 mg over predicted fa possibly decreases with dose, more data needed to fully determine the cause Most literature data extracted from graphs of mean data, difficulty determining accurate early time points due to poor image quality Verification needed for perpetrator DDI assessment as literature data is unavailable at this time
Updates in V19	Updated in vitrodata fu_p: 0.016 -> 0.015 B:P ratio 1.7 -> 1.1 and subsequent re-calculation of CLint using the retrograde approach Converted model to full PBPK distribution model with Vss predicted through Method 2 Sensitivity analysis of ka

Search Score: 1

Atovaquone

Model Files Publication

Brand Name(s) include: Malarone

Disease: Malaria

Drug Class: Antimalarials

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 164 > 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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Hydroxychloroquine_V18R1_PekingUniversityThirdHospital_20220209

Rivaroxaban_V17R1_NationalUniversityofSingapore_20200923

Mefloquine

The model at-a-glance

Atovaquone

The model at-a-glance

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