Drug development is a lengthy and expensive process that requires at least tenyears of research and more than a billion dollars in resources from idea tofinal product. The use of new mathematical approaches and modern computer technologies allows us to reducethe time and cost, mainly in the early stages of drug development. We are mostly interested in target biological molecules present in the course various diseases. At the Laboratory for Molecular Modeling, National Instituteof Chemistry in Ljubljana, we develop new mathematical tools to be used in the discovery of new drugs. With algorithms based on graph theory and molecular dynamics simulation we study target biological molecules and gather important data to optimise the early stages of drug development.
B.04 Guest lectureCOBISS.SI-ID: 5045786
This paper focuses on our recent efforts to develop new approaches for modeling an organization using a molecular interaction framework to become a learning organization. Using a molecular interaction framework enables us to study the learning organization by simulation techniques. A new organizational structure challenge is based on different approaches and schemes. Basic hypothesis of our work is that knowledge and permanent education are the most important factors in the organizations structure. For these purposes we use the FUTURE-O model predictions and implement our new approaches into the model for computer simulations named FUTURE-O-DYN model.
B.03 Paper at an international scientific conferenceCOBISS.SI-ID: 5145370
The subject of the dissertation is the development and application of methods of molecular modeling in the design of new inhibitors of bacterial enzymes with emphasis on the D-alanyl-D-alanine synthetase. In this work is together with various software approaches for the discovery of new active substances combined: virtual screening, search inhibitors by similarity to known active compounds, comparative modeling, prediction of protein binding sites by local structural fitting and molecular dynamics simulations. The identity and purity of the ligands and their enzyme inhibitory and antimicrobial activity is sought in consultation with research partners from the Faculty of Pharmacy in Ljubljana and the University of Leeds.
D.09 Tutoring for postgraduate studentsCOBISS.SI-ID: 262620672
Patent : US 7285547 (B1), 2007-10-23. [Alexandria]: United States Patent and Trademark Office, 2007. 20 str., ilustr.
F.32 International patentCOBISS.SI-ID: 1919345
Janežič, Dušanka (Associate Editor 2001-present).
C.04 Editorial board of an international magazineCOBISS.SI-ID: 26533125