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.

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

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Found 99 Matches

Darolutamide_RES_V21R1_Simcyp_20230615
Model Files Publication

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).

Search Score: 2
Doxycycline
Model Files Publication

Brand Name(s) include: Adoxa, Doryx, Monodox, Oracea, Periostat, Vibramycin, Vibra-tabs

Disease: Malaria

Drug Class: Antibiotic

Date Updated: June 2022

The model at-a-glance

  Absorption Model
  • First-Order

  Volume of Distribution

  • Full PBPK (Method 2)
  • Note: A Kp scalar (0.3) was used in the model

  Route of Elimination
  • Biliary = 66%; Renal= 44%

  Perpetrator DDI
  • None

  Validation

  • Seven clinical studies describing single and multiple dose exposure of doxycycline were used to verify the PBPK model. The model predicted AUC values in 86% of studies within 2-fold (100% if one simulated/observed ratio is rounded down from 1.52 to 1.5), of which 57% were within 1.5-fold. 

  Limitations
  • Model is not verified at doses below 100 mg or about 200 mg (dose-linearity of doxycycline is uncertain)
  • Model assumes hyclate, monohydrate and hydrochloride formulations are bioequivalent
  • Model is not developed for the prediction of IV doxycycline
  • Model was developed and verified primarily in healthy volunteer studies (except Newton et al. 2005); appropriateness of extrapolation to acute malaria patients is unknown

  Updates in V19
  • Updated in vitro­ data
    • fu: 0.142 -> 0.23
    • B:P: 1.5 -> 0.78
  • Converted from minimal PBPK model to full PBPK model
  • Elimination changed from user input IV clearance to retrograde clearance with biliary clearance and additional hepatic clearance

 

Search Score: 2
Dabrafenib_V15R1_FlindersUniversity_20180331
Model Files Publication
Dabrafenib compound file
Search Score: 2
Docetaxel_RES_V17R1_Simcyp_20180228
Model Files Publication

Simcyp developed Docetaxel compound file. Compound summary document included. This was developed as a research file and its current status and limitations are outlined in summary document.

Search Score: 2

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