SimRFlow: An R-based workflow for automated high-throughput PBPK simulation with the Simcyp^® simulator.

ABSTRACT: SimRFlow is a high-throughput physiologically based pharmacokinetic (PBPK) modelling tool which uses Certara's Simcyp® simulator. The workflow is comprised of three main modules: 1) a Data Collection module for automated curation of physicochemical (from ChEMBL and the Norman Suspect List databases) and experimental data (i.e.: clearance, plasma-protein binding, and blood-to-plasma ratio, from httk-R package databases), 2) a Simulation module which activates the Simcyp® simulator and runs Monte Carlo simulations on virtual subjects using the curated data, and 3) a Data Visualisation module for understanding the simulated compound-specific profiles and predictions. SimRFlow has three administration routes (oral, intravenous, dermal) and allows users to change some simulation paramete

SUBMITTER: Khalidi H 

PROVIDER: S-EPMC9455594 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature