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Biomolecular_Simulation_and_Modeling

ADME-Tox, ie Absorption, Distribution, Metabolism, Elimination and Toxicity, is currently a key-term in drug discovery & development and drug safety. By inference, the elucidation of basic mechanisms underlying ADME-Tox properties of drugs, drug candidates and new chemical entities (NCEs), the application and optimization of experimental and computational (ie pre-experimental) strategies and, scientifically even more challenging, the development or novel predictive and translational concepts are the focus of modern and innovative ADME-Tox research. Drug metabolism (or biotransformation) and cellular response / signaling are mechanistically the most important processes in this regard. 

Our research strategy is focused and integrating computational, molecular and cellular approaches. By enhancing our basic knowledge-driven research on ligand- and protein-structures, cellular response / signaling and mechanisms of action, the efficiency and quality of our application-driven research has been significantly improved. We have anticipated new scientific challenges in areas of ADME-Tox (eg in silico prediction of drug metabolism, human metabolites in safety testing (MIST), idiosyncratic adverse drug reactions (IDRs / ADRs) and predictive translational biomarkers for drug safety). well as improved competitiveness for additional external support from pure and applied foundations, public-private partnerships, the EC and pharmaceutical industry.

We anticipate new scientific challenges in areas of ADME-Tox (eg in silico prediction of drug metabolism, human metabolites in safety testing (MIST), idiosyncratic adverse drug reactions (IDRs / ADRs) and predictive translational biomarkers for drug safety), as well as an improvement in competitiveness for additional external support from pure and applied foundations, public-private partnerships, the EC and pharmaceutical industry.

Our research focuses on the following three major themes: