Projects
Poor pharmacokinetics, side effects and compound toxicity are frequent causes of late-stage failures in drug development. A safe in silico identification of adverse effects triggered by drugs and chemicals would be highly desirable as it not only bears economical potential but also spawns a variety of ecological benefits: sustainable resource management, reduction of animal models and possibly less risky clinical trials. In the past decade, our laboratory has established and validated a concept — the VirtualToxLab™ — allowing for the safe in silico identification of adverse effects triggered by drugs and chemicals.
Binding of 3,4,5,3',4',5'-Hexabromodiphenylether to the Aryl hydrocarbon receptor
Other fields of activity include software development (automated, flexible docking; mQSAR), structure-based design — i.e. the simulation of ligand binding to numerous receptor and enzyme families such as GPCRs and metalloproteases — and 3D/4D receptor mapping.