PHARMACOINFORMATICS RESEARCH GROUP
A Pharmacoinformatics Research Group (PI: Csaba Hetényi, Assoc. Prof.) was started in our department in 2016. The Research Group focuses on the development and applications of chemical informatics and structural bioinformatics methods for drug design. Such methods have been extensively applied in early stage (pre-clinical) drug research by prominent pharmaceutical companies. The calculation of structure and thermodynamics of target-ligand interactions are in the forefront of our present work. Our toolkit includes open source software for e.g. molecular dynamics (Gromacs) or docking (AutoDock). Time-to-time we use quantum chemical programs, as well. Programs developed by our group are also available as open source. Program MobyWat (www.mobywat.com) calculates the hydration structure of protein targets and target-ligand interfaces. Our method Wrap ‘n’ Shake (www.wnsdock.xyz) performs systematic mapping of drug binding modes, which is a key question of drug design. We have active collaborations with numerous research groups helping the solution of their structural biochemical problems. In our department, we participate in the exploration of molecular pharmacology of receptors SST4 and TRPA1. We have had successful projects related to various proteins including the beta amyloid of Alzheimer’s disease, motor proteins, serum albumin, histones of the epigenetic regulations, and protein kinases of signal transduction. This wide spectrum of investigated systems reflects the general applicability of our pharmacoinformatics methods.
Contact: Dr. Csaba Hetenyi, hetenyi.csaba@pte.hu