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 103 Matches

Emtricitabine_V18R1_Simcyp_20200212
Model Files Publication
https://www.ncbi.nlm.nih.gov/pubmed/31602556 FO, mainly renally excreted. Has been used for HV, Pregnancy population and elderly population.
Search Score: 1
Darunavir&Ritonavir_V13R2_USFDA_20190719
Model Files Publication
Compound files from publication: Physiologically Based Pharmacokinetic Modeling for Predicting the Effect of Intrinsic and Extrinsic Factors on Darunavir or Lopinavir Exposure Coadministered With Ritonavir Wagner, C., Zhao, P., Arya, V., Mullick, C., Struble, K. and Au, S (2017). https://doi.org/10.1002/jcph.936 /PMID: 28569994 These two files were used in combination (linked models). Note: Darunavir model also has fu,mic for DDI, and induction parameters for CYP1A that were not captured in Supplemental Table 1. Correction: Ritonavir's pKa2 should be 2.6 instead of 2.8 in Suppl. Table 1. https://accp1.onlinelibrary.wiley.com/doi/full/10.1002/jcph.936
Search Score: 1
R-Omeprazole_V12R2_USFDA_20160714
Model Files Publication
Note: 1. fup was reported as 0.04 in our publication (http://www.ncbi.nlm.nih.gov/pubmed/24590877) without changing the cmp file (fup=0.043). 2. The compound file was developed for R-omeprazole solution 3. We also have converted V14R1 file that has been tested to generate identical results under the condition of mutual interaction with esomeprazole (Condition 2 in Table II in our publication).
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 CLRcomponent 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

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