1. Discovery of immunoproteasome inhibitors using large-scale covalent virtual screeningAndrea Scarpino, Dávid Bajusz, Matic Proj, Martina Gobec, Izidor Sosič, Stanislav Gobec, György G. Ferenczy, György Keserü M., 2019, original scientific article Keywords: immunoproteasome, covalent inhibitor, virtual screening, β5i selective inhibitor Full text (file, 3,77 MB) This document has more files! More... |
2. Discovery of novel Hsp90 C-terminal inhibitors using 3D-pharmacophores derived from molecular dynamics simulationsTihomir Tomašič, Martina Durcik, Bradley M. Keegan, Darja Gramec, Živa Zajec, Brian S. J. Blagg, Sharon D. Bryant, 2020, original scientific article Keywords: allosteric, cancer, Hsp90, inhibitor, molecular dynamics, pharmacophores, virtual screening Full text (file, 7,84 MB) This document has more files! More... |
3. 3D pharmacophore-based discovery of novel Kv10.1 inhibitors with antiproliferative activityŽan Toplak, Louise Antonia Hendrickx, Špela Gubič, Štefan Možina, Bojana Žegura, Alja Štern, Matjaž Novak, Xiaoyi Shi, Steve Peigneur, Jan Tytgat, Tihomir Tomašič, Luis A. Pardo, Lucija Peterlin-Mašič, 2021, original scientific article Keywords: K$_V$10.1, ion channels, hERG, pharmacophore modelling, virtual screening, antiproliferative activity Full text (file, 14,79 MB) This document has more files! More... |
4. Prioritisation of compounds for 3CL$^{pro}$ inhibitor development on SARS-CoV-2 variantsMarko Jukič, Blaž Škrlj, Gašper Tomšič, Sebastian Pleško, Črtomir Podlipnik, Urban Bren, 2021, original scientific article Keywords: COVID-19, SARS-CoV-2, free-energy calculations, in silico drug design, virtual screening, inhibitors, 3C-like protease, M$^{pro}$, 3CL$^{pro}$, high-throughput, chemical library design, machine learning, compound prioritisation Full text (file, 6,56 MB) This document has more files! More... |
5. Discovery of a new drug-like series of OGT inhibitors by virtual screeningElena Maria Loi, Tihomir Tomašič, Cyril Balsollier, Kevin van Eekelen, Matjaž Weiss, Martina Gobec, Matthew G Alteen, David J. Vocadlo, Roland J. Pieters, Marko Anderluh, 2022, original scientific article Keywords: O-GlcNAc transferase, OGT inhibitors, virtual screening, pharmaceutical chemistry Full text (file, 10,66 MB) This document has more files! More... |
6. In silico discovery and optimisation of a novel structural class of Hsp90 C-terminal domain inhibitorsŽiva Zajec, Jaka Dernovšek, Martina Gobec, Tihomir Tomašič, 2022, original scientific article Keywords: allosteric, cancer, heat shock, Hsp90, inhibitor, virtual screening Full text (file, 7,89 MB) This document has more files! More... |
7. Novel scaffolds for modulation of NOD2 identified by pharmacophore-based virtual screeningSamo Guzelj, Tihomir Tomašič, Žiga Jakopin, 2022, original scientific article Keywords: antagonist, homology modeling, NOD2, Nucleotide-binding oligomerization, pharmacophore modeling, virtual screening Full text (file, 24,71 MB) This document has more files! More... |
8. Strukturno podprto načrtovanje, sinteza in biološko vrednotenje novih zaviralcev O-β-N-acetilglukozaminil transferazeElena Maria Loi, 2023, doctoral dissertation Keywords: O-GlcNAcylation, OGT, OGA, OGT inhibitors, posttranslational modifications, computational drug design, virtual screening, ester hydrolysis, metabolic stability. Full text (file, 20,68 MB) |
9. Strukturno podprto načrtovanje, sinteza in biološko vrednotenje novih zaviralcev O-β-N-acetilglukozaminil transferazeElena Maria Loi, 2023, doctoral dissertation Keywords: O-GlcNAcylation, OGT, OGA, OGT inhibitors, posttranslational, modifications, computational drug design, virtual screening, ester hydrolysis, metabolic stability Full text (file, 20,68 MB) |
10. A set of experimentally validated decoys for the human CC chemokine receptor 7 (CCR7) obtained by virtual screeningMatic Proj, Steven De Jonghe, Tom Van Loy, Marko Jukič, Anže Meden, Luka Ciber, Črtomir Podlipnik, Uroš Grošelj, Janez Konc, Dominique Schols, Stanislav Gobec, 2022, original scientific article Keywords: virtual screening, decoys, chemical library, computer-aided drug design, CCR7, GPCR Full text (file, 2,30 MB) This document has more files! More... |