Beyond IC50 and simple PK models – Considerations for discovery chemists

Authors: Fraczkiewicz R, Bolger MB, Woltosz WS
Conference: ACS
Keywords: Advanced Compartmental Absorption and Transit (ACAT™) model, drug discovery, in silico
Software: ADMET Predictor®, GastroPlus®
Division: Simulations Plus

Introduction

What are the so-called “nonlinearities” in pharmacokinetics (PK) for multiple dosage of oral drugs? What are their causes and implications? While developing the Simulation Module [1] – an in silico tool for conducting PK simulations based on the Advanced Compartmental Absorption and Transit (ACAT™) model [2] – we have discovered a handful of interesting cases of nonlinear PK behavior.

251st ACS National Meeting & Exposition, March 13-17, 2016, San Diego, CA

By Robert Fraczkiewicz, Michael B. Bolger, Walter S. Woltosz