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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.

To contribute published user compound and/or population files, upload your files here: Upload Model Files

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Found 96 Matches

Tizanidine_V18R1_LongIslandUniversity_20210119

Model Files Publication

This is compound file for tizanidine, a CYP1A2 substrate. The input values for the Tizanidine PBPK model are listed in table 1 of the publication. The file uses a User fugut of 1E-06. A solid formulation is used with the segregated transit time model activated and a predicted aqueous phase intrinsic solubility.

Search Score: 1

Selegiline&Metabolites_V18R2_Simcyp_Transdermal_20201007

Model Files Publication

PBPK model of Transdermal Selegiline along with its metabolites. Note 1: The workspace is set up to mimic the clinical data reported by Azzaro et al., Journal of Clinical Pharmacology, 2007;47:1256-1267 Pharmacokinetics and Absolute Bioavailability of Selegiline Following Treatment of Healthy Subjects With the Selegiline Transdermal System (6 mg/24 h): A Comparison With Oral Selegiline Capsules. Note 2: A 6 mg/24 h dose corresponds to the release rate from a 20 mg/20 cm2 patch. The EMSAM®, SELEGILINE TRANSDERMAL SYSTEM, drug label from November 2012 states "EMSAM systems are available in three sizes: 20 mg/20 cm2, 30 mg/30 cm2, and 40 mg/40 cm2 that deliver, on average, doses of 6 mg, 9 mg, or 12 mg, respectively, of selegiline over 24 hours."

Search Score: 1

Zepatier_V19R1_Pfizer_20210804

Model Files Publication

An optimized Rosuvastatin (V19) model was used and DDIs predominantly driven by gut BCRP inhibition are reasonably recovered. Altogether, the following inhibitors were used: Capmatinib Fenebrutinib Fostamatinib Itraconazole Zepatier The workspace represents the DDI between Rosuvastatin and Zepatier. Zepatier is an antiviral medicine that contains the active substances elbasvir and grazoprevir. The two compounds were simulated as Inhibitor 1 and Inhibitor 2, respectively. Link to the publication with further details: http://doi.org/10.1002/psp4.12672

Search Score: 1

Primaquine

Model Files Publication

Brand Name(s) include: Jasoprim, Malirid, Neo-Quipenyl, Pimaquin, Pmq, Primachina, Primacin, Primaquina, Primaquine, Primaquine diphosphate, Primaquine Phosphate, and Remaquin

Disease: Malaria, Plasmodium vivax, Plasmodium ovale

Drug Class: Antimalarial

Related Files: Carboxyprimaquine (metabolite)

Date Updated: March 2022

The model at-a-glance

Absorption Model	First-Order
Volume of Distribution	Full PBPK (Method 2)
Routes of Elimination	89% MAO (entered using ‘user-UGT’ as a surrogate in the Simulator), 11% CYP2D6
Perpetrator DDI	CYP1A2 Inhibitor (in vitro)
Validation	6 studies with single (15 to 45 mg) and multiple (15 mg QD) dosing. 100% of Cmax and AUC values within 1.5-fold. No clinical DDI studies to verify contribution of metabolic routes
Limitations	The active metabolites of primaquine have not characterized due to their instability. Therefore, a PBPK model for active metabolites cannot be developed in their own right. Qualitative data suggests a role of P-gp, however, Jmax and Km values have not been measured. There is evidence of enantiomer specific metabolism for primaquine which has not been considered in the current model.
Updates in Version 19	Updated in vitroprotein and blood binding data and subsequent back calculation of CLint (retrograde approach) f_u: 0.19 -> 0.26 B:P: 1 -> 0.82 Converted from minimal PBPK model to full PBPK model

Search Score: 1

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Tizanidine_V18R1_LongIslandUniversity_20210119

Selegiline&Metabolites_V18R2_Simcyp_Transdermal_20201007

Zepatier_V19R1_Pfizer_20210804

Primaquine

The model at-a-glance

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