Odseki

Raziskave v Laboratoriju za strojno učenje in umetno inteligenco so usmerjene predvsem v uporabo in razvoj pristopov strojnega učenja in umetne inteligence na področju računske kemije, ki obsega načrtovanje molekul, načrtovanje zdravil, toksikologijo in molekulske simulacije bioloških sistemov.

GitHub: https://github.com/nic-mlai

1. ZORMAN, Maša, ZAJEC, Živa, ZDOVC, Irena, ŠENEROVIĆ, Lidija, RADAKOVIC, Natasa, ATANASKOVIĆ, Marija, ANDERLUH, Marko, MINOVSKI, Nikola, HRAST RAMBAHER, Martina. Designing the DNA-intercalating moiety to improve the safety and efficacy of novel bacterial topoisomerase inhibitors. Journal of medicinal chemistry. [Online ed.]. 2026, DOI: 10.1021/acs.jmedchem.6c00415.

2. DEKLEVA, Dominik, VORONOV, Alexey, JANET, Jon Paul, EKBORG, Albin, BORIŠEK, Jure, HRAST RAMBAHER, Martina, LOEFFLER, Hannes Herbert. Synthesizability via reward engineering : expanding generative molecular design into synthetic space. Chemical science. 2026, 17, 20, 10015-10028. DOI: https://dx.doi.org/10.1039/d5sc09263a.

3. VRAČKO, Marjan, ALBREHT, Alen. An in silico study of binding of new lutein esters to nuclear endocrine receptors. Food research international. 2026, 236, 119262, 1-7. DOI: https://dx.doi.org/10.1016/j.foodres.2026.119262.

4. ZORMAN, Maša, MINOVSKI, Nikola, ZAJEC, Živa, ANDERLUH, Marko, GOLOB, Majda, RADAKOVIC, Natasa, ATANASKOVIĆ, Marija, ŠENEROVIĆ, Lidija, HRAST RAMBAHER, Martina. Antibacterial and antibiofilm activities of novel bacterial topoisomerase inhibitors against Staphylococcus aureus and other clinically relevant pathogens. European journal of medicinal chemistry. 2026, 316, 118993, 1-23. DOI: https://dx.doi.org/10.1016/j.ejmech.2026.118993.

5. BORIŠEK, Jure, AUPIČ, Jana, MAGISTRATO, Alessandra. Third metal ion dictates the catalytic activity of the two-metal-ion pre-ribosomal RNA-processing machinery. Angewandte Chemie : international edition. 2024, vol. 44,e202405819, 1-8. DOI: https://dx.doi.org/10.1002/anie.202405819.

6. PRAŠNIKAR, Eva, LJUBIČ, Martin, PERDIH, Andrej, BORIŠEK, Jure. Machine learning heralding a new development phase in molecular dynamics simulations. Artificial intelligence review. 2024, 57, 4102, 1-36. DOI: https://dx.doi.org/10.3389/fphar.2022.925427.

7. LJUBIČ, Martin, PERDIH, Andrej, BORIŠEK, Jure. All-atom simulations reveal the effect of membrane composition on the signaling of the NKG2A/CD94/HLA-E immune receptor complex. Journal of chemical information and modeling. 2024, 64, 24, 9374–9387. DOI: https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00249.

8. DRGAN, Viktor, VENKO, Katja, SLUGA, Janja, NOVIČ, Marjana. Merging counter-propagation and back-propagation algorithms : overcoming the limitations of counter-propagation neural network models. International journal of molecular sciences. 2024, 25, 8, 4156, 1-11. DOI: https://dx.doi.org/10.3390/ijms25084156.

9. MORA LAGARES, Liadys, PEREZ CASTILLO, Yunierkis, NOVIČ, Marjana. Exploring the dynamics of the ABCB1 membrane transporter P-glycoprotein in the presence of ATP and active/non-active compounds through molecular dynamics simulations. Toxicology. 2024, 502, 153732, 1-11. DOI: https://dx.doi.org/10.1016/j.tox.2024.153732.

10. KOKOT, Maja, WEISS, Matjaž, ZDOVC, Irena, ŠENEROVIĆ, Lidija, RADAKOVIC, Natasa, ANDERLUH, Marko, MINOVSKI, Nikola, HRAST RAMBAHER, Martina. Amide containing NBTI antibacterials with reduced hERG inhibition, retained antimicrobial activity against gram-positive bacteria and in vivo efficacy. European journal of medicinal chemistry. 2023, 250, 1-13. DOI: https://dx.doi.org/10.1016/j.ejmech.2023.115160.

11. LJUBIČ, Martin, PRAŠNIKAR, Eva, PERDIH, Andrej, BORIŠEK, Jure. All-atom simulations reveal the intricacies of signal transduction upon binding of the HLA-E ligand to the transmembrane inhibitory CD94/NKG2A receptor. Journal of chemical information and modeling. 2023, 63, 11, 3486-3499. DOI: https://dx.doi.org/10.1021/acs.jcim.4c01357.