Computer-Assisted Drug Design and Chemical Biology

Our research has been dedicated to the development of computational methods to gain insight into the processes associated with protein-ligand and protein-protein binding and applications of these methods in chemical biology and drug discovery. Current research activities focus on addressing serious shortcomings of present computational approaches for modeling protein-ligand and protein-protein association: protein flexibility, entropic contributions, solvation effects, and quantification of binding.

We have developed twelve different software products, some of them freely available for download. We also apply computational methods in collaboration with experimental groups for designing and optimizing chemical probes or lead compounds for a variety of targets such as GPCRs, nuclear receptors, cyclooxygenases, adenylyl cyclases, and PCNA. Furthermore, methods have been devised for the prediction of CYP-mediated drug metabolism, and for the formulation of peptide therapeutics.