Determining the toxicity of active substances and chemicals

GO-Bio 1 – Dr. Igor Tetko – Institute for Bioinformatics and Systems Biology (IBIS), Helmholtz Zentrum München | eADMET GmbH

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Evgeny Rannev - Fotolia

Recipient: Institute for Bioinformatics and Systems Biology (IBIS), Helmholtz Zentrum München
Funding: GO-Bio Phase I (01.04.2007 - 31.03.2011, 705.742 Euro)

Recipient: eADMET GmbH
Funding: GO-Bio Phase II (01.04.2011 - 31.03.2014, 1.156.920 Euro)


Before new drugs are launched on the market, they must first pass through a multitude of tests. The majority of these consist of so-called pharmacokinetic analyses in which a drug is evaluated with respect to various properties, including absorption and distribution in the body, biochemical formation and degradation, secretions, and possible harmful effects. The combination of these tests is known as the ADME/T process.

Igor Tekto has worked for many years on the in silico simulation of these tests through the use of computer-assisted methods. This approach enables the highly selective screening of large substance libraries for specific pharmacokinetic properties, even at the very beginning of a search for active substance candidates.

In the first GO-Bio, funding phase, Tetko and his team established the freely accessible online platform OCHEM, which can be used both for filtering relevant data resources as well as in the development of ADME/T models. The software development and consultancy company eADMET GmbH was founded in 2010 to provide specially developed programs for the pharmaceutical and chemical industries.

The second phase of funding will encompass the development of a further platform called iPRIOR. This software is intended to assist in calculations or predictions of the toxicity of chemical compounds. Here, data from in vitro testing and in vivo experiments are coupled with chemical data to enable conclusive conclusions to be drawn on the toxicity risk of specific compounds. Alongside the development of a new medicinal product, possible fields of application also include the risk assessment of chemicals within the framework of EU REACH regulations.