The Simcyp population-based ADME simulator.
The Simcyp population-based absorption, distribution, metabolism and excretion simulator is a platform and database for 'bottom-up' mechanistic modelling and simulation of the processes of oral absorption, tissue distribution, metabolism and excretion of drugs and drug candidates in healthy and disease populations. It combines experimental data generated routinely during preclinical drug discovery and development from in vitro enzyme and cellular systems and relevant physicochemical attributes of compound and dosage form with demographic, physiological and genetic information on different patient populations. The mechanistic approach implemented in the Simcyp Simulator allows simulation of complex absorption, distribution, metabolism and excretion outcomes, particularly those involving multiple drug interactions, parent drug and metabolite profiles and time- and dose-dependent phenomena such as auto-induction and auto-inhibition.This review describes the framework and organisation of the simulator and how it combines the different categories of information.
Jamei
Masoud
M
Modelling & Simulation Group, Simcyp Limited, Blades Enterprise Centre, Sheffield, UK. M.Jamei@simcyp.com
Marciniak
Steve
S
Feng
Kairui
K
Barnett
Adrian
A
Tucker
Geoffrey
G
Rostami-Hodjegan
Amin
A
D000284:Administration, Oral; D000818:Animals; D003198:Computer Simulation; D016208:Databases, Factual; D004305:Dose-Response Relationship, Drug; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D006801:Humans; D008954:Models, Biological; D004364:Pharmaceutical Preparations / Q000008:administration & dosage / Q000378:metabolism*; D010599:Pharmacokinetics; D013997:Time Factors; D014018:Tissue Distribution
D004364:Pharmaceutical Preparations