A Reproducibility-Audited Framework for Early Translational Pharmacology Modelling: Parameter Identifiability, Monte Carlo Sensitivity, and a 12-Domain Reporting Checklist — native PK-Sim project, Monte Carlo and structural-identifiability scripts, docking configurations, and exported concentration–time datasets (Erinacine A)

Key Points

• The aim is to establish a reproducible framework for early translational pharmacology modeling, focusing on parameter identifiability and sensitivity analysis.
• Utilized the native PK-Sim version 12.3 for simulations including intravenous bolus and multiple oral formulations.
• Conducted a Monte Carlo free-CNS exposure analysis with a sample size of N=10,000.
• Employed docking configurations and logs for molecular interactions with thermodynamic evaluation.
• Generated concentration-time datasets from the simulations for a physiological dose of 5 mg/kg.
• Identified parameter sensitivity and structural identifiability through extensive Monte Carlo analyses.
• Provided a comprehensive README for reproducibility, detailing software versions and command specifications.