Publications
2026
1. Borišek Jure, Aupič Jana, Magistrato Alessandra. Monovalent ions aid catalysis of two-metal-ion dependent RNA editors. Coordination chemistry reviews. 2026, 557, 1-12. Full text
2. Cresca Sofia, Borišek Jure, Magistrato Alessandra, Križaj Igor. Current status of molecular dynamics simulations of membrane permeabilization by antimicrobial peptides and pore-forming proteins: a review. Journal of chemical information and modeling. 2026, 66, a-x. Full text
2025
1. Vračko Marjan, Mora Lagares Liadys. Clustering of bisphenols based on toxicity predictions for key aquatic species: Daphnia magna, Pimephales promelas, and Oryzias latipes. Ecotoxicology and environmental safety. 2025, 295. 1-8. Full text
2. Ljubič Martin, Sollner Dolenc Marija, Borišek Jure, Perdih Andrej. Water-based pharmacophore modeling in kinase inhibitor design: a case study on fyn and lyn protein kinases. Journal of chemical information and modeling. 2025, 65, 9747−9761. Full text
3. Saçan Türker Melek, Tuğcu Gülçin, Fjodorova Natalja Stanislavovna, Venko Katja, Usmanov Durbek, Rasulev Bakhtiyor, Sağ Erdem Safiye, Novič Marjana. In silico study of the solubility of fullerene derivatives in chlorobenzene.Results in chemistry. 2025, 18, 1-11. Full text
4. Bajželj Benjamin, Novič Marjana, Drgan Viktor. Utilizing molecular descriptor importance to enhance endpoint predictions.Toxics. 2025, 13, 1-12. Full text
5. Zorman Maša, Minovski Nikola, Anderluh Marko, Gobec Stanislav, Hrast Rambaher Martina. Boj proti bakterijski odpornosti : ali so bakterijske topoizomeraze tipa II še zanimive tarče?/ The fight against bacterial resistance: are bacterial type II topoisomerases still interesting targets? Farmacevtski vestnik: strokovno glasilo slovenske farmacije. 2025, 76, 10-21. Full text
2024
1. Kokot Maja, Hrast Rambaher Martina, Feng Lipeng, Mitchenall Lesley A., Lawson David M., Maxwell Anthony, Parish Tanya, Minovski Nikola, Anderluh Marko. Structural aspects of Mycobacterium tuberculosis DNA gyrase targeted by novel bacterial topoisomerase inhibitors. ACS Medicinal Chemistry Letters. 2024, 15, 2164-2170. Full text
2. Kokot Maja, Minovski Nikola. Dynamic profiling and binding affinity prediction of NBTI antibacterials against DNA gyrase enzyme by multidimensional machine learning and molecular dynamics simulations.ACS omega. 2024, 9, 18278–18295. Full text
3. 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. 2024, 63, 1-8. Full text
4. Sluga Janja, Tomašič Tihomir, Anderluh Marko, Hrast Rambaher Martina, Bajc Gregor, Sevšek Alen, Martin Nathaniel I., Pieters Roland J., Novič Marjana, Venko Katja. Targeting N-acetylglucosaminidase in Staphylococcus aureus with iminosugar inhibitors. Antibiotics. 2024, 13, 1-12. Full text
5. Zorman Maša, Kokot Maja, Zdov, Irena, Šenerović Lidija, Mandic Mina, Zidar Nace, Cotman Andrej Emanuel, Durcik Martina, Peterlin-Mašič Lucija, Minovski Nikola, Anderluh Marko, Hrast Rambaher Martina. Enhancing antibacterial efficacy: combining novel bacterial topoisomerase inhibitors with efflux pump inhibitors and other agents against gram-negative bacteria. Antibiotics. 2024, 13, 13. Full text
6. Zorman Maša, Hrast Rambaher Martina, Kokot Maja, Minovski Nikola, Anderluh Marko. The overview of development of novel bacterial topoisomerase inhibitors effective against multidrug-resistant bacteria in an academic environment: from early hits to in vivo active antibacterials. European Journal of Pharmaceutical Sciences. [Print ed.]. 2024, 192, 7. Full text
7. 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, 1-11. Full text
8. 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. [Online ed.]. 2024, 64, 9374–9387. Full text
9. Ljubič Martin, D'ercole Claudia, Waheed Yossma, De Marco Ario, Borišek Jure, De March Matteo. Computational study of the HLTF ATPase remodeling domain suggests its activity on dsDNA and implications in damage tolerance. Journal of structural biology. 2024, 216, 1-10. Full text
10. 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, 1-11. Full text
11. Prašnikar Eva, Ljubič Martin, Perdih Andrej, Borišek Jure. Machine learning heralding a new development phase in molecular dynamics simulations.Artificial intelligence review. 2024, 57, 1-36, Full text
12. Adamovsky Ondrej, Groh Ksenia J, Białk-Bielińska, Anna, Escher, Beate I., Beaudouin Rémy, Mora Lagares Liadys, Tollefsen Knut-Erik, Fenske Martina, Mulkiewicz Ewa, Štern Alja, Eleršek Tina, Vračko Marjan, Žegura Bojana, et al. Exploring BPA alternatives – environmental levels and toxicity review. Environment International. 2024, 189, 1-29. Full text
13. Tariq Farina, Ahrens Lutz, Alygizakis Nikiforos A., Audouze Karine, Benfenati Emilio, Carvalho Pedro, Chelcea Ioana, Karakitsios Spyros P., Karakoltzidis Achilleas, Kumar Vikas, Mora Lagares Liadys, et al. Computational tools to facilitate early warning of new emerging risk chemicals. Toxics. 2024, 12, iss. 1-16. Full text
2023
1. Kokot Maja, Novak Doroteja, Zdovc Irena, Anderluh Marko, Hrast Rambaher Martina, Minovski, Nikola. Exploring alternative pathways to target bacterial type II topoisomerases using NBTI antibacterials: beyond halogen-bonding interactions. Antibiotics. 2023, 12, 1-15. Full text
2. Stanojević Mark, Vračko Marjan, Sollner Dolenc Marija. Development of in silico classification models for binding affinity to the glucocorticoid receptor.Chemosphere. 2023, 336, 6. Full text
3. Soler Miguel A., Minovski Nikola, Rocchia Walter, Fortuna Sara. Replica-exchange optimization of antibody fragments. Computational biology and chemistry. 2023, 103, 1-9. Full text
4. 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. Full text
5. Venko Katja, Žerovnik Eva. ProteinCondensates and Protein Aggregates: In Vitro, in the Cell, and In Silico. Frontiers in bioscience. 2023, 28, 1-13. Full text
6. Toropova Alla P., Toropov Andrey A., Fjodorova Natalja Stanislavovna. QSPR and nano-QSPR: which one is common?: the case of fullerenes solubility.Inorganics. 2023, 11, 1-25. Full text
7. Toropova Alla P., Toropov Andrey A., Fjodorova Natalja Stanislavovna. In silico simulation of impacts of metal nano-oxides on cell viability in THP-1 cells based on the correlation weights of the fragments of molecular structures and codes of experimental conditions represented by means of quasi-SMILES.International journal of molecular sciences. 2023, 24, 1-11. Full text
8. Fjodorova Natalja Stanislavovna, Novič Marjana, Venko Katja, Rasulev Bakhtiyor, Saçan Türker Melek, Tuğcu Gülçin, Sağ Erdem Safiye, Toropova Alla P., Toropov Andrey A. Cheminformatics and machine learning approaches to assess aquatic toxicity profiles of fullerene derivatives. International journal of molecular sciences. 2023, 24, 1-20. Full text
9. 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, 3486-3499. Full text
10. Wang Di, Baliello Andrea, Pinheiro Gustavo, Poulikakos Lily D., Tušar Marjan, Vasconcelos Kamilla, Kakar Muhammad Rafiq, Porot Laurent, Pasquini Emiliano, Giancontieri Gaspare, Riccardi Chiara, Pasetto Marco, Lo Presti Davide, Falchetto Augusto Cannone. Rheological behaviors of waste polyethylene modified asphalt binder: statistical analysis of interlaboratory testing results.Journal of testing and evaluation. 2023, 51, 2199-2209. Full text
11. Mora Lagares Liadys, Vračko Marjan. Ecotoxicological evaluation of bisphenol A and alternatives: a comprehensive in silico modelling approach. Journal of xenobiotics. 2023, 13, 719-739. Full text
12. Aupič Jana, Borišek Jure, Fica Sebastian M., Galej Wojciech P., Magistrato Alessandra. Monovalent metal ion binding promotes the first transesterification reaction in the spliceosome.Nature communications. 2023, 14, 1-10. Full text
13. Tušar Marjan, Kakar Muhammad Rafiq, Poulikakos Lily D., Pasquini Emiliano, Baliello Andrea, Pasetto Marco, Porot Laurent, Wang Di, Falchetto Augusto Cannone, Dalmazzo Davide, et al. RILEM TC 279 WMR round robin study on waste polyethylene modified bituminous binders: advantages and challenges.Road materials and pavement design. 2023, 24, 311-339. Full text
14. Stanojević Mark, Sollner Dolenc Marija, Vračko Marjan. Predictive models for compound binding to androgen and estrogen receptors based on counter-propagation artificial neural networks.Toxics. 2023, 11, 15. Full text
15. Novič Marjana. Quantitative structure activity/toxicity relationship through neural networks for drug discovery or regulatory use. Current topics in medicinal chemistry. 2023, vol. 23, 2792-2804. Full text
16. Poulikakos Lily D., Tušar Marjan, et al. Summary of RILEM Technical Committee TC 279-WMR activities.RILEM technical letters. 2023, 8, 176-181. Full text
17. Borišek Jure, Aupič Jana, Magistrato Alessandra. Establishing the catalytic and regulatory mechanism of RNA-based machineries. Wiley interdisciplinary reviews. Computational molecular science. 2023, 13, 1-23. Full text
2022
1. Kokot Maja, Weiss Matjaž, Zdovc Irena, Anderluh Marko, Hrast Rambaher Martina, Minovski Nikola. Diminishing hERG inhibitory activity of aminopiperidine-naphthyridine linked NBTI antibacterials by structural and physicochemical optimizations. Bioorganic chemistry. 2022, 128, 14. Full text
2. Fjodorova Natalja Stanislavovna, Novič Marjana, Venko Katja, Drgan Viktor, Rasulev Bakhtiyor, Saçan Türker Melek, Sağ Erdem Safiye, Tuğcu Gülçin, Toropova Alla P., Toropov Andrey A. How fullerene derivatives (FDs) act on therapeutically important targets associated with diabetic diseases. Computational and Structural Biotechnology Journal. 2022, 20, 913-924. Full text
3. Spînu Nicoleta, Cronin Mark T. D., Lao Junpeng, Bal-Price Anna, Campia Ivana, Enoch Steven J., Madden Judith C., Mora Lagares Liadys, Novič Marjana, Pamies David, Scholz Stefan, Villeneuve Daniel L., Worth Andrew P. Probabilistic modelling of developmental neurotoxicity based on a simplified adverse outcome pathway network. Computational toxicology. 2022, 21, 1-11. Full text
4. Tušar Marjan, Ravnikar Turk Mojca, Ržek Lidija. A triangular representation of the volumetric properties of asphalt mixtures. Construction & building materials. 2022, 314, 8. Full text
5. Prašnikar Eva, Perdih Andrej, Borišek Jure. What a difference an amino acid makes: an all-atom simulation study of nonameric peptides in inhibitory HLA-E/NKG2A/CD94 immune complexes.Frontiers in pharmacology. 2022, 13, 1-16. Full text
6. Mora Lagares Liadys, Perez Castillo Yunierkis, Minovski Nikola, Novič Marjana. Structure–function relationships in the human P-Glycoprotein (ABCB1): insights from molecular dynamics simulations. International journal of molecular sciences. 2022, 23, 1-24. Full text
7. Ržek Lidija, Tušar Marjan, Slemenik Perše Lidija. Modelling rheological characteristics of rejuvenated aged bitumen.The International journal of pavement engineering. 2022, 23, 1282-1294. Full text
8. Poulikakos Lily D., Pasquini Emiliano, Tušar Marjan, Hernando David, Wang Di, Mikhailenko Peter, Pasetto Marco, Baliello Andrea, Falchetto Augusto Cannone, Miljković Miomir, Oreškovič Marko, et al. RILEM interlaboratory study on the mechanical properties of asphalt mixtures modified with polyethylene waste.Journal of cleaner production. 2022, 375, 1-10. Full text
9. Sukač Sergij, Čenčevoj Volodimir, Fjodorova Natalja Stanislavovna, Čenčeva Olga, Baharev Volodimir, Korcovoj Olena, Ševčenko Volodimir, Petrenko Ivan. Applying a neural network method to search for optimal air ionization conditions.Journal of enterprise technologies. 2022, 6, 27–34. Full text
10. Toropova Alla P., Toropov Andrey A., Fjodorova Natalja Stanislavovna. Quasi-SMILES for predicting toxicity of Nano-mixtures to Daphnia Magna.NanoImpact. 2022, 28, 1-6.Full text
11. Wang Di, Baliello Andrea, Poulikakos Lily D., Vasconcelos Kamilla, Kakar Muhammad Rafiq, Giancontieri Gaspare, Pasquini Emiliano, Porot Laurent, Tušar Marjan, Riccardi Chiara, et al. Rheological properties of asphalt binder modified with waste polyethylene: An interlaboratory research from the RILEM TC WMR.Resources, conservation and recycling. 2022, 186, 1-13. Full text
12. Vračko Marjan, Stanojević Mark, Sollner Dolenc Marija. Comparison of predictions of developmental toxicity for compounds of solvent data set. SAR and QSAR in environmental research. 2022, 33, 35-48. Full text
13. Pirc Katja, Clifton Luke A., Yilmaz Neval, Saltalamacchia Andrea, Mally Mojca, Snoj Tina, Žnidaršič Nada, Srnko Marija, Borišek Jure, Podobnik Marjetka, Derganc Jure, Anderluh Gregor, et al. An oomycete NLP cytolysin forms transient small pores in lipid membranes. Science advances. 2022, 8, 1-12. Full text
14. Caballero Alfonso Ana Yisel, Mora Lagares Liadys, Novič Marjana, Benfenati Emilio, Kumar Kruthiventi Anil, Chayawan Chayawan. Exploration of structural requirements for azole chemicals towards human aromatase CYP19A1 activity: classification modeling, structure-activity relationships and read-across study.Toxicology in vitro. 2022, 81, 15. Full text
15. Prašnikar Eva, Borišek Jure, Perdih Andrej. Celična senescenca : nova terapevtska tarča pri zdravljenju s starostjo povezanih boleznih = Cell senescence: a new therapeutic target for the treatment of age-related diseases.Farmacevtski vestnik: strokovno glasilo slovenske farmacije. 2022, 73, 40-53. Full text
16. Mora Lagares Liadys, Novič Marjana. Recent advances on P-glycoprotein (ABCB1) transporter modelling with in silico methods.International journal of molecular sciences. 2022, 23, 1-17. Full text
17. Kokot Maja, Anderluh Marko, Hrast Rambaher Martina, Minovski Nikola. The structural features of novel bacterial topoisomerase inhibitors that define their activity on topoisomerase IV. Journal of medicinal chemistry. 2022, 65, 6431–6440. Full text
2021
1. Borišek Jure, Magistrato Alessandra. An expanded two−Zn2+−ion motif orchestrates pre-mRNA maturation in the 3ʹ-end processing endonuclease machinery. ACS catalysis. 2021, 11, 4319-4326. Full text
2. Kokot Maja, Weiss Matjaž, Zdovc Irena, Hrast Rambaher Martina, Anderluh Marko, Minovski Nikola. Structurally optimized potent dual-targeting NBTI antibacterials with an enhanced bifurcated halogen-bonding propensity.ACS Medicinal Chemistry Letters. 2021, 12, 1478-1485. Full text
3. Kolarič Anja, Kokot Maja, Hrast Rambaher Martina, Weiss Matjaž, Zdovc Irena, Trontelj Jurij, Žakelj Simon, Anderluh Marko, Minovski Nikola. A fine-tuned lipophilicity/hydrophilicity ratio governs antibacterial potency and selectivity of bifurcated halogen bond-forming NBTIs.Antibiotics. 2021, 10, 30. Full text
4. Stanojević Mark, Vračko Marjan, Sollner Dolenc Marija. Computational evaluation of endocrine activity of biocidal active substances.Chemosphere. 2021, 267, 1-8. Full text
5. Vračko Marjan, Basak Subhash C., Sen Dwaipayan, Nandy Ashesh. Clustering of Zika viruses originating from different geographical regions using computational sequence descriptors. Current computer-aided drug design. 2021, 17, 314-322. Full text
6. Vračko Marjan, Basak Subhash C., Dey Tathagata, Nandy Ashesh. Cluster analysis of coronavirus sequences using computational sequence descriptors: with applications to SARS, MERS and SARS-CoV-2 (CoVID-19).Current computer-aided drug design. 2021, 17, 936-945. Full text
7. Venko Katja, Novič Marjana, Stoka Veronika, Žerovnik Eva. Prediction of transmembrane regions, cholesterol and ganglioside binding sites in amyloid-forming proteins indicate potential for amyloid pore formation. Frontiers in molecular neuroscience. 2021, 14, 619496-1-619496-15. Full text
8. Ravnikar Turk Mojca, Ržek Lidija, Tušar Marjan. Karakterizacija s polimeri modificiranih bitumnov z reološkimi preiskavami = Characterization of polymermodified bitumens with rheological tests. Gradbeni vestnik: glasilo Zveze društev gradbenih inženirjev in tehnikov Slovenije. 2021, 70, 42-50. Full text
9. Drgan Viktor, Bajželj Benjamin. Application of supervised SOM algorithms in predicting the hepatotoxic potential of drugs. International journal of molecular sciences. 2021, 22, 1-15. Full text
10. Prašnikar Eva, Perdih Andrej, Borišek Jure. Nonameric peptide orchestrates signal transduction in the activating HLA-E/NKG2C/CD94 immune complex as revealed by all-atom simulations.International journal of molecular sciences. 2021, 22, str. 1-17. Full text
11. Spinello Angelo, Borišek Jure, Malcovati Luca, Magistrato Alessandra. Investigating the molecular mechanism of H3B-8800 : a splicing modulator inducing preferential lethality in spliceosome-mutant cancers. International journal of molecular sciences. 2021, 22, 1-12. Full text
12. Prašnikar Eva, Perdih Andrej, Borišek Jure. All-atom simulations reveal a key interaction network in the HLA-E/NKG2A/CD94 immune complex fine-tuned by the nonameric peptide. Journal of chemical information and modeling. 2021, 61, 3593-3603. Full text
13. Spinello Angelo, Saltalamacchia Andrea, Borišek Jure, Magistrato Alessandra. Allosteric cross-talk among Spikeʼs receptor-binding domain mutations of the SARS-CoV-2 South African variant triggers an effective hijacking of human cell receptor.The journal of physical chemistry letters. 2021, 12, 5987-5993. Full text
14. Borišek Jure, Spinello Angelo, Magistrato Alessandra. Molecular basis of SARS-CoV-2 Nsp1-induced immune translational shutdown as revealed by all-atom simulations. The journal of physical chemistry letters. 2021, 12, 11745–11750. Full text
15. Kolarič Anja, Germe Thomas, Hrast Rambaher Martina, Stevenson Clare E. M., Lawson David M., Burton Nicolas P., Vörös Judit, Maxwell Anthony, Minovski Nikola, Anderluh Marko. Potent DNA gyrase inhibitors bind asymmetrically to their target using symmetrical bifurcated halogen bonds. Nature communications. 2021, 12, 150-1-150-13. Full text
16. PIRC Katja, HODNIK Vesna, SNOJ Tina, LENARČIČ Tea, CASERMAN Simon, PODOBNIK Marjetka, KOTAR Anita, PLAVEC Janez, BORIŠEK Jure, BRUS Boris, SOSIČ Izidor, GOBEC Stanislav, ANDERLUH Gregor, et al. Nep1-like proteins as a target for plant pathogen control.PLOS pathogens. 2021, 17, 1-20. Full text
17. Borišek Jure, Casalino Lorenzo, Saltalamacchia Andrea, Mays Suzanne G., Malcovati Luca, Magistrato Alessandra. Atomic-level mechanism of pre-mRNA splicing in health and disease. Accounts of chemical research. 2021, 54, 144-154. Full text
18. Prašnikar Eva, Borišek Jure, Perdih Andrej. Senescent cells as promising targets to tackle age-related diseases.Ageing research reviews. 2021, 66, 101251-1-101251-33. Full text
19. Spinello Angelo, Borišek Jure, Pavlin Matic, Janoš Pavel, Magistrato Alessandra. Computing metal-binding proteins for therapeutic benefit.ChemMedChem. 2021, 16, 2034-2049. Full text
2020
1. Borišek Jure, Magistrato Alessandra. All-atom simulations decrypt the molecular terms of RNA catalysis in the exon-ligation step of the spliceosome.ACS catalysis. 2020, 10, 5328-5334. Full text
2. Kroezen Blijke S., Conti Gabriele, Girardi Benedetta, Cramer Jonathan, Jiang Xiaohua, Rabbani Said, Müller Jennifer, Kokot Maja, Luisoni Enrico, Ricklin Daniel, Schwardt Oliver, Ernst Beat. A potent mimetic of the Siglec-8 ligand 6ʹ-sulfo-sialyl Lewisx. ChemMedChem. 2020, 15, 1706-1719. Full text
3. Pintar Sara, Borišek Jure, Usenik Aleksandra, Perdih Andrej, Turk Dušan. Domain sliding of two Staphylococcus aureus N-acetylglucosaminidases enables their substrate-binding prior to its catalysis. Communications biology. 2020, 3, 178-1-178-9. Full text
4. Ržek Lidija, Ravnikar Turk Mojca, Tušar Marjan. Increasing the rate of reclaimed asphalt in asphalt mixture by using alternative rejuvenator produced by tire pyrolysis. Construction & building materials. [Print ed.]. 2020, 232, 117177-1-117177-9. Full text
5. SLUGA, Janja, VENKO, Katja, DRGAN, Viktor, NOVIČ, Marjana. QSPR models for prediction of aqueous solubility: exploring the potency of Randić-type indices. Croatica chemica acta. 2020, 93, 311-319. Full text
6. Mora Lagares Liadys, Minovsk, Nikola, Caballero Alfonso Ana Yisel, Benfenati Emilio, Wellens Sara, Culot Maxime, Gosselet Fabien, Novič Marjana. Homology modeling of the human P-glycoprotein (ABCB1) and insights into ligand binding through molecular docking studies. International journal of molecular sciences. 2020, 21, 4058-1-4058-35. Full text
7. Borišek Jure, Saltalamacchia Andrea, Spinello Angelo, Magistrato Alessandra. Exploiting cryo-EM structural information and all-atom simulations to decrypt the molecular mechanism of splicing modulators. Journal of chemical information and modeling. [Print ed.]. 2020, 60, 2510-2521. Full text
8. Kolarič Anja, Anderluh Marko, Minovski Nikola. Two-decades of successful SAR-grounded stories of the novel bacterial topoisomerase inhibitors (NBTIs).Journal of medicinal chemistry. 2020, 63, 5664-5674. Full text
9. Mardirossian Mario, Sola Riccardo, Beckert Bertrand, Valencic Erica, Collis Dominic W. P., Borišek Jure, Armas Federica, Di Stasi Adriana, Buchmann Jan, Syroegin Egor A., Polikanov Yury S., Magistrato Alessandra, Hilpert Kai, Wilson Daniel N., Scocchi Marco. Peptide inhibitors of bacterial protein synthesis with broad spectrum and SbmA-independent bactericidal activity against clinical pathogens.Journal of medicinal chemistry. 2020, 63, 9590-9602. Full text
10. Saltalamacchia Andrea, Casalino Lorenzo, Borišek Jure, Batista Victor S., Rivalta Ivan, Magistrato Alessandra. Decrypting the information exchange pathways across the spliceosome machinery. Journal of the American Chemical Society: JACS. 2020, 142, 8403-8411. Full text
11. Bajželj Benjamin, Drgan Viktor. Hepatotoxicity modeling using counter-propagation artificial neural networks : handling an imbalanced classification problem.Molecules. 2020, 25, 481-1-481-17. Full text
12. Fjodorova Natalja Stanislavovna, Novič Marjana, Venko Katja, Rasulev Bakhtiyor. A comprehensive cheminformatics analysis of structural features affecting the binding activity of fullerene derivatives.Nanomaterials. 2020, 10, 90-1-90-23. Full text
13. Basak Subhash C., Vračko Marjan. Parsimony principle and its proper use/ application in computer-assisted drug design and QSAR.Current computer-aided drug design. 2020, 16, 1-5. Full text
2019
1. Borišek Jure, Saltalamacchia Andrea, Gallì Anna, Palermo Giulia, Molteni Elisabetta, Malcovati Luca, Magistrato Alessandra. Disclosing the impact of carcinogenic SF3b mutations on Pre-mRNA recognition via all-atom simulations. Biomolecules. 2019, 9, 1-18. Full text
2. Minovski Nikola, Saçan Türker Melek, Merve Eminoğlu Elif, Sağ Erdem Safiye, Novič Marjana. Revisiting fish toxicity of active pharmaceutical ingredients: mechanistic insights from integrated ligand-/structure-based assessments on acetylcholinesterase. Ecotoxicology and environmental safety. 2019, 170, 548-558. Full text
3. Sizochenko Natalia, Syzochenko Michael, Fjodorova Natalja Stanislavovna, Rasulev Bakhtiyor, Leszczynski Jerzy. Evaluating genotoxicity of metal oxide nanoparticles: application of advanced supervised and unsupervised machine learning techniques. Ecotoxicology and environmental safety. 2019, 185, 109733-1-109733-9. Full text
4. Kolarič Anja, Novak Doroteja, Weiss Matjaž, Hrast Rambaher Martina, Zdovc Irena, Anderluh Marko, Minovski Nikola. Cyclohexyl amide-based novel bacterial topoisomerase inhibitors with prospective GyrA-binding fragments.Future medicinal chemistry. 2019, 11, 935-945. Full text
5. Szutkowski Kosma, Sikorska Emilia, Bakanovych Iulia, Roy Choudhury Amrita, Perdih Andrej, Jurga Stefan, Novič Marjana, Zhukov Igor. Structural analysis and dynamic processes of the transmembrane segment inside different micellar environments-implications for the TM4 fragment of the bilitranslocase protein.International journal of molecular sciences. 2019, 20, 4172-1-4172-21. Full text
6. Venko Katja, Novič Marjana. An in silico approach for assessment of the membrane transporter activities of phenols: a case study based on computational models of transport activity for the transporter bilitranslocase.Molecules. 2019, 24, 837-1-837-21. Full text
7. Mora Lagares Liadys, Minovski Nikola, Novič Marjana. Multiclass classifier for P-glycoprotein substrates, inhibitors, and non-active compounds.Molecules. 2019, 24, 2006-1-2006-22. Full text
8. Lenarčič Tea, Pirc Katja, Hodnik Vesna, Albert Isabell, Borišek Jure, Magistrato Alessandra, Nürnberger Thorsten, Podobnik Marjetka, Anderlu, Gregor. Molecular basis for functional diversity among microbial Nep1-like proteins. PLOS pathogens. 2019, 15, e1007951-1-e1007951-23. Full text
9. Basak Subhash C., Majumdar Subhabrata, Nandy Ashesh, Roy Proyasha, Dutta Tathagata, Vračko Marjan, Bhattacharjee Apurba K. Computer-assisted and data driven approaches for surveillance, drug discovery, and vaccine design for the Zika virus. Pharmaceuticals. 2019, 12, 1-36. Full text