In cooperation with the Biographics Laboratory 3R, we develop concepts and tools for in silico drug discovery. The VirtualDesignLab allows for the automated simulation and quantification of the binding of small-molecule drug candidates to their suspected protein targets. It includes both thermodynamic and kinetic aspects and considers the physico-chemical properties relevant for adsorption and distribution of the drug in the systemic circulation.
The VirtualToxLab is an in silico tool for predicting the toxic potential (endocrine and metabolic disruption, some aspects of carcinogenicity and cardiotoxicity) of drugs, chemicals and natural products. The toxic potential is derived from the binding affinities (computed by means of 4D Boltzmann scoring) towards a series of 16 proteins known or suspected to trigger adverse effects.
The technology is currently used by some 80 institutions worldwide (universities, regulatory bodies, pharmaceutical, cosmetic and food industry) and the results for over 2,500 tested compounds are posted in a database.
Letzte Aktualisierung: 13.11.2018