The goal of esqIVIVE is to perform extrapolation of in vitro ADME parameters and derive ADME parameters to input for PBK models.

The functions in this package have been developed focusing on the integration with OSP tools.

Currently there are available codes to calculate: fraction unbound in microsomes :

• calculate_fu_mic_austin()

• calculate_fu_hep_halifax()

• calculate_fu_mic_turner()

fraction unbound in hepatocytes:

• calculate_fu_hep_austin()

• calculate_fu_hep_kilford()

• calculate_fu_hep_poulin()

derive metabolism parameters from experimental curves:

• fit_clearance_from_curve()

• get_MM()

perform scaling for clearance:

• IVIVE_clearance()

• IVIVE_MM()

calculate fu_plasma related parameters:

• calculate_fu_pls_from_Ks()

• predict_plasma_affinities()

• correct_fu_pls_pearce()

perform IVIVE to derive Pint:

• pint_caco2_empir()

• pint_peff_empir()

Examples of how to use the functions are provided for each.

You can install the development version of esqIVIVE from GitHub with:

# install.packages("devtools")
devtools::install_github("esqLABS/esqIVIVE")

This is a basic example which shows you how to solve a common problem:

library(esqIVIVE)
## basic example code

Contributors should comply with the Open Systems Pharmacology Coding Standards for R

To install all the dependencies required for development, run:

renv::install()

(Not function yet) To run packages tests, execute

devtools::test()