tooluniverse-pharmacokinetics

name

tooluniverse-pharmacokinetics

description

Pharmacokinetic (PK) analysis of concentration-time data — non-compartmental analysis (NCA) for Cmax, Tmax, AUC (0-t and 0-∞), terminal half-life, clearance (CL), volume of distribution (Vd), MRT, and absolute bioavailability (F). Also one-compartment fitting. Use when you have plasma/serum drug concentrations over time after a dose and need PK parameters, or to compute bioavailability from IV + oral AUCs. NOT for ADMET property prediction from structure (use tooluniverse-admet-prediction).

Pharmacokinetic (PK) Analysis — Non-Compartmental Analysis

Turn a concentration-vs-time profile after a dose into the standard PK parameters, and compute bioavailability from IV + oral data. Non-compartmental analysis (NCA) is the model-independent workhorse used for most PK reporting.

When to use this

• You have measured plasma/serum (or other matrix) drug concentrations at known times after a dose.
• You need Cmax/Tmax/AUC/half-life/clearance/Vd, or absolute bioavailability F.
• Comparing exposure (AUC, Cmax) between formulations, doses, or routes.

This is measured-data PK. For predicting ADMET properties from a chemical structure, use tooluniverse-admet-prediction.

Step 1 — Prepare the concentration-time data

Issue	What to do
Units — be consistent	One time unit (h), one concentration unit (mg/L or ng/mL), one dose unit (mg). Pass them as time_unit/conc_unit/dose_unit. CL and Vd come back in derived units (e.g. L/h, L).
Route matters	Set route to iv or po/oral. CL and Vd are only directly interpretable for data; from oral data they are (CL/F, Vd/F) because absorption is incomplete.