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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 62 Matches

Simvastatin_Acid_Lactone_RES_V23R2_Simcyp_20241122

Model Files Publication

The RES-Simvastatin lactone and RES-Simvastatin acid models within the Simcyp Compound Repository have been developed as substrates of CYP3A4, CYP2C8, BCRP (simvastatin lactone), CES1 (simvastatin lactone) and OATP1B1 (simvastatin acid). Additionally, the models account for the interconversion between the lactone and acid forms in the acidic environment of the stomach. Note: Before running a simulation, modify the population to account for gastric luminalmetabolism. To do this, follow these steps:

Go to Population > GI Tract > LuminalMetabolism> Compound > Expression
Set the relative activity to 0 for all GI segments except the stomach

This document provides:

Examples of model performance
A summary of the key pharmacokinetic features of simvastatin lactone and simvastatin acid considered within the model

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

Pyronaridine

Model Files Publication

Brand Name(s) include: Pyramax

Disease: Malaria

Drug Class: Antimalarials

Date Updated: March 2022

Related files: Artesunate (fixed dose combination – Pyramax)

The model at-a-glance

Absorption Model	First-Order
Volume of Distribution	Full PBPK (Method 3) Note: Kp scalar used
Route of Elimination	CYP1A2, CYP2B6, CYP2C8, CYP2D6 and CYP3A4
Perpetrator DDI	CYP2D6 Inhibitor P-gp Inhibitor
Validation	Two clinical studies describing pyronaridine exposure were available for model verification. 100% of predicted Cmax were within 1.5-fold of those observed whereas 40% of AUC were predicted within 1.5-fold of observed. This can be explained as observed exposure at 9mg/kg dose was lower than at 6 mg/kg. The model recovered the observed data at the 6 mg/kg dose but then over predicted that at the higher dose.
Limitations	One challenge in the verification of the model is the diverse ethnicities of subjects in reported clinical data and how best to reflect this in simulations. In the absence of virtual Korean populations within the Simulator, the Caucasian population was modified in terms of bodyweight. In the absence of supporting information, no changes to enzyme abundance (pmol/mg) were made to the population, although changes to liver weight (as a function of body weight) and hence total CYP abundance were propagated into the model.
Updates in V19	Switched to Method 3 to facilitate like for like comparisons for covid- 19 repurposing strategies

Search Score: 1

Saquinavir

Model Files Publication

Brand Name: Invirase (hard gel); Fortovase (soft gel)

Disease: HIV

Drug Class: protease inhibitor

Version: 21

Date Updated: March 2024

The model at-a-glance

Absorption Model	First order (different absorption parameters for each formulation)
Volume of Distribution Details	Minimal PBPK with Vsac and Q (Method 2)
Route of Elimination	CYP3A4 = 95%; Additional HLM = 5%
Perpetrator DDI	CYP3A4 Mechanism Based Inhibition
Validation	The exposure of 1000mg BID saquinavir with 100 mg BID ritonavir regimen for hard gel were reasonably well recovered (3/3 within 2-fold). With the exception of the 1000 mg BID saquinavir with 100 mg BID ritonavir regimen for soft gel, the exposures of ritonavir-boosted regimens were well recovered (4/5 within 1.5-fold). Ten clinical DDI studies where saquinavir (soft gel) was administered with either ritonavir, cimetidine, ketoconazole, rifampin, erythromycin, or rifabutin were used to verify the PBPK model of saquinavir as a victim. In comparison of predicted vs. observed AUC, 80% of the studies were within 2-fold. Two clinical DDI studies where saquinavir (hard gel) was administered with either ritonavir or nelfinavir were used to verify the PBPK model of saquinavir (hard gel) as a victim. In comparison of predicted vs. observed AUC, 50% of the studies were within 2-fold. Three clinical DDI studies where saquinavir was administered with either midazolam or rifabutin were used to verify the PBPK model of rifabutin (soft gel) as a perpetrator. In comparison of predicted vs. observed AUC, 100% of the studies were within 2-fold.
Limitations	The variability within studies has presented a significant challenge to developing a single model to recover all data.

Search Score: 1

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Simvastatin_Acid_Lactone_RES_V23R2_Simcyp_20241122

Rivaroxaban_V17R1_NationalUniversityofSingapore_20200923

Pyronaridine

The model at-a-glance

Saquinavir

The model at-a-glance

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