Hepatic and Cardiac Toxicity Systems project to develop predictive computer model

A major European project to efficiently investigate the health impact of chemical substances on the heart and liver is being coordinated by Maastricht University and Maastricht UMC+ in the Netherlands. Jos Kleinjans, professor of Environmental Health Science at the Department of Toxicogenomics is coordinating the international EU project, which has received €12 million in funding to develop computer models that can predict the effects of chemicals – in medication, cosmetics and other products – on the human body more precisely than current tests using laboratory animals.

The HeCaToS (Hepatic and Cardiac Toxicity Systems) project will first involve testing a number of selected drugs in 3D models of the liver and the heart which incorporate various different types of cells, making it possible to mimic the situation in an actual human organ as realistically as possible. After these models have been exposed to the chemical substance, as many biological and molecular processes as possible will be measured that are considered relevant to human health. The resulting information, along with details from previous projects and databases –the DiXa project ( and the ChEMBL database, for example – will then be incorporated into further computer models.

In addition to Maastricht, institutions in Germany, Ireland, Spain, Switzerland, and the United Kingdom are involved in this European project. UK-based company, Optibrium will extend and advance its unique quantum mechanical models that predict metabolism by Cytochrome P450 enzymes, while further developments will focus on predicting the formation of reactive or toxic metabolites. The resulting models will be integrated into the HeCaToS system to determine if metabolites of new compounds may damage the liver and heart, and support the project’s aim to enable the development of safer medications, cosmetics and industrial chemicals.

Optibrium has recruited new members to its R&D team to facilitate this project and simultaneously accelerate its software development plans. In particular, to lead its contribution to the HeCaToS project, Optibrium has appointed Dr Patrik Rydberg as associate director of Computational Chemistry. Rydberg joins Optibrium from the Department of Drug Design and Pharmacology at the University of Copenhagen, where he was associate Professor. As part of the P450 group in this department, he led the development of the SMARTCyp software and undertook pioneering research on the prediction of metabolism. Rydberg will also provide leadership on wider research efforts relating to Optibrium’s StarDrop software, adding his extensive computational chemistry experience to the development of this platform that guides the design and selection of high-quality compounds in drug discovery.

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