Our Scientific Computing group have extensive expertise in the use of mathematical modeling techniques for the characterization and understanding of physiological systems.
We specialize in physiologically based pharmacokinetic (PBPK) modeling and quantitative structure activity relationship (QSAR) modeling.
PBPK is a mathematical modeling technique for predicting the absorption, distribution, metabolism and excretion (ADME) of chemical substances in humans and other animal species. PBPK modeling is used in pharmaceutical research and development, and in risk assessment for cosmetics or general chemicals. Anatomical, physiological, biochemical and chemical information is incorporated to model complex ADME processes. Typically these are multi-compartmental models with the compartments corresponding to organs or tissues with interconnections to circulatory processes such as blood flow.
QSAR is a modeling technique for predicting the properties of a molecule based on quantitative representations (descriptors and/or fingerprints) of its chemical structure.
Cyprotex have applied their physiological and QSAR modeling expertise to build their own innovative software systems. These include;
chemPK™, which uses PBPK modeling to predict human pharmacokinetics directly from chemical structure.
chemTox, which uses QSAR modeling techniques to predict key toxicity parameters (Ames mutagenicity, rat acute dose LD50) and aqueous solubility directly from chemical structure.
chemTarget™, which uses QSAR modeling techniques to predict biological target interaction directly form chemical structure. It can be used in conjunction with chemPK™ to predict clinically relevant target engagement data.
Cloe® PK, which uses PBPK modelling to predict the pharmacokinetics of a drug. The system integrates ADME and physicochemical data to simulate drug exposure over time in the blood, major tissues and organs and predicts pharmacokinetic parameters such as absorption, clearance, half-life, volume of distribution and bioavailability.
Cloe® HIA, which uses physiological modeling to simulate human intestinal absorption from solubility, pKa and Caco-2 permeability data.
Many of the projects we perform at Cyprotex are customized projects based on our clients particular research needs. Our Scientific Computing team works closely with our clients to bring together our expertise in mathematical modeling with our customer’s project specific requirements.