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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 136 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

Tramadol_V14R1_AstraZeneca_20200427

Model Files Publication

Tramadol adult compound file for pediatric prediction. The following parameters need to be updated, as compared to Table 2 in the manuscript: CYP2D6 0.7, CYP3A4 0.035, CYP2B6 0.1, CLr 6.6 L/hr

Search Score: 1

Cycloguanil

Model Files Publication

Brand Name(s) include: N/A

Disease: Malaria

Drug Class: Antimalarials

Date Updated: March 2022

Related drugs: Proguanil

The model at-a-glance

Absorption Model	First-Order
Volume of Distribution	Full PBPK (Method 2)
Route of Elimination	Formed by CYP2C19, CYP3A4; unknown clearance mechanism
Perpetrator DDI	CYP2D6 Inhibitor
Validation	Proguanil and cycloguanil files were built using in vitro and clinical (Jeppersen et al., 1997) data 5 clinical studies describing single and multiple dose exposure of cycloguanil were used to verify the PBPK model. 60% of studies were within 2-fold, of which 40% 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 cycloguanil 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
Updates in V19	Recalculated fm values using the corrected dose administered in Jeppesen et al., 1997 Previous version used paper calculation of total clearance which did not account for the weight of the salt in the 200 mg dose administered Model converted from minimal to full PBPK distribution model Updated in vitro data Updated CYP2D6 IC₅₀

Search Score: 1

Maraviroc

Model Files Publication

Brand Name(s) include: Selzentry

Disease: HIV

Drug Class: HIV Entry and Fusion Inhibitor

Date of Review: 2020

Number of Models Reviewed: 3

Number of Models added to the Repository: 1

The model at-a-glance

Publication	Kimoto, E., Vourvahis, M., Scialis, R. J., Eng, H., Rodrigues, A. D., & Varma, M. V. S. (2019). Mechanistic Evaluation of the Complex Drug-Drug Interactions of Maraviroc: Contribution of Cytochrome P450 3A, P-Glycoprotein and Organic Anion Transporting Polypeptide 1B1. Drug metabolism and disposition: the biological fate of chemicals, 47(5), 493–503.
Simcyp Version	V15
Published Model Application	DDI prediction
Absorption Model	ADAM; includes P-gp in the intestines
Volume of Distribution Details	Full PBPK
Route of Elimination	CYP3A4 Renal clearance Includes hepatic biliary clearance by OATP1B1
Advantages and Limitations	Model was developed to evaluate DDI of maraviroc as victim. Model was verified with IV and oral data. Model was verified as a victim of interactions with ketoconazole, ritonavir, efavirenz and rifampin
Model Compound Files	v15_res_maraviroc_simcyp_kimoto v15_res_maraviroc_simcyp_kimoto_iv_3mg v15_res_maraviroc_simcyp_kimoto_iv_10mg v15_res_maraviroc_simcyp_kimoto_iv_30mg v15_res_maraviroc_simcyp_kimoto_po_150mg_bid

Search Score: 1

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Tizanidine_V18R1_LongIslandUniversity_20210119

Tramadol_V14R1_AstraZeneca_20200427

Cycloguanil

The model at-a-glance

Maraviroc

The model at-a-glance

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