Drug Discovery

Structure-based drug design and protein-ligand docking are effective and low-cost strategies for drug discovery. Our group employs and develops computer-based methodologies to aid the structure rational design of new active compounds. As developers, we are particularly interested in virtual screening in where the most interesting and promising ligand molecules are computationally selected from very large libraries of compounds. In joint-venture with Sergei Grudinin lab we devised a 3D orientational effective protein-ligand potential KORP-PL. As users, we are actively collaborating in multidisciplinary drug discovery projects using the state of the art bioinformatics tools.