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.

A B C D E F G H I J K L M N O P Q R S T U V W X Y Z

|<

<

1

2

3

4

5

6

7

8

9

10

11

12

13

14

>

>|

Found 89 Matches

Darolutamide_RES_V21R1_Simcyp_20230615

The RES-Darolutamide_V21 model has been developed primarily as inhibitor of hepatic OATP1B1 and OATP1B3, and intestinal BCRP using the New GI physiology in Simcyp V21 with altered GI tract population inputs that became default in V22. Darolutamide shows dose proportional PK between 100 to 700 mg BID. It is a BSCII compound, where the metabolite is a potent BCRP-inhibitor too. Darolutamide is possibly a weak CYP3A inducer in the clinic. The back-conversion of Keto-darolutamide to Darolutamide is efficiently catalyzed via cytosolic AKR1C3 (in vitro). This back-conversion is also observed in incubations of feces under anaerobic conditions (in vitro). In the compound fit-for-purpose compound file, the back-conversion was fixed to recover the concentration time profile for the 600 mg BID as this was the dose for the reported Rosuvastatin DDI. Note that two workspaces need to be run to simulate the Darolutamide DDI and then the results have to be combined. This is due to having to switch the position of Darolutamide and rosuvastatin (limitations on functionality on inhibitory metabolite in the Simcyp Simulator currently).

Brand Name(s) include: Intelence

Disease: HIV

Drug Class: Non-nucleoside reverse transcriptase inhibitors

Date of Review: 2020

Number of Models Reviewed: 3

Number of Models added to the Repository: 1

The model at-a-glance

Matlab/Simbiology

 Publication

Moltó, J., Rajoli, R., Back, D., Valle, M., Miranda, C., Owen, A., Clotet, B., & Siccardi, M. (2017). Use of a physiologically based pharmacokinetic model to simulate drug-drug interactions between antineoplastic and antiretroviral drugs. The Journal of antimicrobial chemotherapy, 72(3), 805–811.

 Simcyp Version

Not a Simcyp model (Matlab/Simbiology)

 Published Model Application

Simulation of DDIs

 Absorption Model

Compartmental absorption 

 Volume of Distribution Details

Full PBPK

 Route of Elimination

  • CYP3A4 and CYP2C19

 Perpetrator DDI

  • CYP3A4 Induction

 Advantages and Limitations

  • Model developed in healthy volunteers to simulate DDIs between antineoplastic and antiretrovirals.
  • Only verified with one study.

 Model Compound Files

  • None

Matlab/Simbiology

 Publication

Rajoli, R. K., Back, D. J., Rannard, S., Freel Meyers, C. L., Flexner, C., Owen, A., & Siccardi, M. (2015). Physiologically Based Pharmacokinetic Modelling to Inform Development of Intramuscular Long-Acting Nanoformulations for HIV. Clinical pharmacokinetics, 54(6), 639–650.

 Simcyp Version

Not a Simcyp model (Matlab/Simbiology)

 Published Model Application

Long-acting injectable formulation assessment

 Absorption Model

Compartmental and transit model

 Volume of Distribution Details

Full PBPK

 Route of Elimination

  • CYP3A4 and CYP2C19

 Perpetrator DDI

  • CYP3A4 Induction

 Advantages and Limitations

  • Model developed in HIV patients in the fed state
  • Formulation dependent PK

 Model Compound Files

  • None

Version 17

 Publication

Litou, C., Turner, D. B., Holmstock, N., Ceulemans, J., Box, K. J., Kostewicz, E., Kuentz, M., Holm, R., & Dressman, J. (2020). Combining biorelevant in vitro and in silico tools to investigate the in vivo performance of the amorphous solid dispersion formulation of etravirine in the fed state. European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences, 149, 105297.

 Simcyp Version

V17

 Published Model Application

Prediction of Food Effect

 Absorption Model

ADAM

 Volume of Distribution Details

Full PBPK

 Route of Elimination

  • CYP3A4 and CYP2C19
    •  Includes Michaelis–Menten kinetics

 Perpetrator DDI

  • None included

 Advantages and Limitations

  • Model developed to predict PK of drugs with amorphous solid dispersion.
  • Model was verified for single administration in fed state.
  • Model can capture single and multiple dose.
  • Model victim DDI has not been verified

 Model Compound Files

  • v17_res_etravirine_simcyp_litou
Rofecoxib_V18R1_LongIslandUniversity_20210119
This is a compound file for rofecoxib - a mechanism based inhibitor of CYP1A2. The input values for the Rofecoxib PBPK model are listed in table 2 of the publication. The file uses a User input for fa and ka with a CV of 30% for each, a predicted fugut of 0.066 and a predicted Qgut of 16.271 L/h. Competitive CYP1A2 Inhibition with a Ki of 2.25 µM and fumic of 0.88 is also included in the file.
Digoxin_V12R2_Simcyp_20150702
For the file, ADAM and permeability-ltd liver models were used together with the full-PBPK and Rodgers and Rowland method. The file was evaluated using the Jalava et al. 1997 PK data as overlay.

|<

<

1

2

3

4

5

6

7

8

9

10

11

12

13

14

>

>|