Molecular Modeling and Drug design Research Group

Our molecular modeling and computer-aided drug design (CADD) group at School of Pharmacy in Kuopio applies various computational chemistry methods to speed up identification of new drug candidates, and to improve their properties. Our group utilizes both structure-based and ligand-based methods.

Our molecular modeling and drug design research group aim to identify novel drug compounds or optimize lead structures. Moreover, we study and evaluate the druggability of selected targets and aim to develop high-quality chemical probes useful for pharmacological studies and to identify new therapeutic strategies against cancer, Type 2 diabetes and neurogenerative diseases. We use various available and established molecular modeling methods such as docking, similarity searches, 3D-QSAR, pharmacophore modeling, homology modeling and molecular dynamics to identify novel hit compounds or optimize lead structures.