Customized Project N1-0209
Tools for innovative drug design
Project Title: Tools for innovative drug design
PI: Dušanka Janežič
Project Code: N1-0209.
Type of the Project: customized project.
Funding Organization: Slovenian Research Agency (ARRS).
Research Field (ARRS): 1.01.00 - Natural Sciences and Mathematics / Mathematics.
Duration: 1. 6. 2021 - 31. 05. 2024.
Project Category: C.
Yearly Range: 0.7 FTE.
Research Organization: University of Primorska, Andrej Marušič Institute.
Project Members:
| 1. | 25434 | Chemistry | Researcher | 2021 - 2023 | ||
| 2. | 34384 | Mathematics | Researcher | 2021 - 2023 | ||
| 3. | 06734 | Computer intensive methods and applications | Principal Researcher | 2021 - 2023 | ||
| 4. | 32587 | Pharmacy | Researcher | 2021 - 2023 | ||
| 5. | 34562 | Mathematics | Researcher | 2021 - 2023 | ||
| 6. | 24997 | Mathematics | Researcher | 2021 - 2023 | ||
| 7. | 32026 | Mathematics | Researcher | 2021 - 2023 |
Abstract:
A special focus will be on the development of new algorithms for the prediction of protein binding sites (ProBiS) and new web tools for modeling of pharmaceutically interesting molecules - ProBiS Tools (algorithm, database, web server). The ProBiS Tools will be the first to allow the identification of interactions between protein structures, the prediction of ligand selectivity and binding, and the monitoring of the effects of conserved waters and sequence variants on ligand binding, to surpass human involvement in drug design. We aim to develop a free web-based protein interaction atlas to predict genetic variations involved in drug interactions and disease development - ProBiS-ATLAS of all available protein binding sites in the PDB with mapped ligands and sequence variants. The atlas will also include information on the effects of sequence variants on binding for each specific ligand in the PDB. This newly developed approach will be particularly useful in the context of precision medicine. Our ProBiS Tools will make it possible to combine several otherwise unrelated fields of research, i.e. graph theoretical approaches, genome sequence studies, protein structures and molecular dynamics simulation. Despite the great potential for the concrete application of our results in specific technological and industrial sectors, the main focus of our research is still on the development of general, new mathematical methods and algorithms in the field of molecular modeling, and thus represents a contribution to the overall scientific knowledge. The project involves a number of researchers with excellent publishing records, currently working in Slovenia guaranteeing research at the highest possible level.