The Doctoral Program ION CHANNELS AND TRANSPORTERS AS MOLECULAR DRUG TARGETS („MolTag“)
and the Pharma &Food Lecture Series (580006 SE) are pleased to invite you to the following lecture
“Protein Binding Sites for Drug Discovery”
by Prof. Dušanka Janežič , PhD
University of Primorska, FAMNIT, Koper, Slovenia
on: Thursday, October 13, 2022, 11:30am
at: UZA 2, Josef Holaubek-Platz 2, 1090 Vienna, Lecture Hall 4 (HS 4)
ABSTRACT: We have developed new computational tools at the molecular scale for protein-ligand binding in drug discovery, based on graph theoretical approaches, combined with molecular simulations. For detecting protein binding sites we have developed Protein Binding Sites -ProBiS Tools (algorithm, database, web servers) for predicting and modeling of medically interesting proteins, which we apply to the precision medicine on gene, protein and system level, and use for binding site comparison in drug discovery.
We are currently developing the new ProBiS-Fold approach, a catalogue of binding sites and ligands for the whole human structural proteome. The newly developed ProBiS-Fold web server annotates the human AlphaFold protein structure database of more than 20,000 predicted protein structures with ligand binding sites and post-translational modification sites, as well as with sequence variants and 3D structures of ligands that bind to these sites using a structure-based comparative approach.
ProBiS-Fold provides interactive and downloadable binding sites for the whole structural human proteome to enable protein structure-function relationship studies and drug discovery across the whole structural human proteome.
RESEARCH PROFILE: Dušanka Janežič is full professor at the Faculty of Mathematics, Natural Sciences and Information Technologies at the University of Primorska (Slovenia). Has published 2 scientific books and 130 publications in SCI journals with over 2500 pure citations in Web of Science database, and h-index 22. One of the Editors in the ACS Journal of Chemical Information and Modeling (2001-2014). In 2013, Recipient of Žiga Zois Award for outstanding research achievements in mathematics in natural sciences. In 1999, Recipient of Ambassador in Science of the Republic of Slovenia Award. Since 2013 she is appointed by the government of Republic of Slovenia as council member of the National Agency of Qualitative Evaluation of Higher Education in Slovenia. She worked in the USA as a visiting researcher at the National Institute of Standards and Technology. As a Senior Fulbright Scholar she conducted research in the USA at the National Institutes of Health. She worked at the Technical University of Munich, Germany as a DAAD fellow. Her current research interests include graph theory development, prediction of protein-protein and protein-ligand binding sites, biomolecular simulations, and the application of these techniques to problems in pharmaceutical research and drug development.
Contact: Doctoral Program MolTag, Dept. of Pharmaceutical Sciences; http://moltag.univie.ac.at/, Office.moltag@univie.ac.at, phone: 01 4277 55320
