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)

Reproducibility archive supporting the methodological article. Contains: (1) the native PK-Sim 12.3 project (sim-erinacina.pksim5) and the five per-simulation .pkml transfer files (intravenous bolus, 24-hour PLGA depot, and three oral formulations) with their exported concentration–time datasets at the physiological 5 mg/kg-equivalent dose; (2) Python scripts for the Monte Carlo free-CNS exposure analysis (N = 10,000; seed = 42) and the joint f_u × Kp,uu,brain structural-identifiability grid; (3) molecular-docking configuration files and logs, including the matched-structure NF-κB 8TKL redock, and the thermodynamic-plausibility (score-to-K_i) audit script. A README specifies software versions and the exact commands to regenerate every reported quantity.