1. Synthesis, biological evaluation and docking studies of benzoxazoles derived from thymoquinoneUna Glamočlija, Subhash Padhye, Selma Špirtović-Halilović, Amar Osmanović, Elma Veljović, Sunčica Roca, Irena Novaković, Boris Mandić, Iztok Turel, Jakob Kljun, Snežana Trifunović, Emira Kahrović, Sandra Kraljević-Pavelić, Anja Harej, Marko Klobučar, Davorka Završnik, 2018, original scientific article Keywords: thymoquinone, benzoxazoles, anticancer activity, antimicrobial activity, western blotting, molecular docking
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2. Computational study of drugs targeting nuclear receptorsMaša Kenda, Marija Sollner Dolenc, 2020, original scientific article Keywords: endocrine-disrupting chemicals, drugs, databases, nuclear receptors, molecular docking, multidimensional QSAR
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3. Structural isomerism and enhanced lipophilicity of pyrithione ligands of organoruthenium(II) complexes increase inhibition on AChE and BuChEJerneja Kladnik, Samuel Ristovski, Jakob Kljun, Andrea Defant, Ines Mancini, Kristina Sepčić, Iztok Turel, 2020, original scientific article Keywords: Alzheimer’s disease, acetylcholinesterase, butyrylcholinesterase, cholinesterase inhibitor, molecular docking, organoruthenium(II) complexes, pyrithione derivatives
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4. Evaluation of firefly and Renilla luciferase inhibition in reporter-gene assaysMaša Kenda, Jan Vegelj, Barbara Herlah, Andrej Perdih, Přemysl Mladěnka, Marija Sollner Dolenc, 2021, original scientific article Keywords: isoflavonoids, firefly luciferase, Renilla luciferase, inhibition, quantitative structure–activity relationships, molecular docking, reporter-gene assay, OECD test guidelines, alternative methods
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5. New quinolinone O-GlcNAc transferase inhibitors based on fragment growthMatjaž Weiss, Elena Maria Loi, Maša Sterle, Cyril Balsollier, Tihomir Tomašič, Roland J. Pieters, Martina Gobec, Marko Anderluh, 2021, original scientific article Keywords: O-GlcNAc, O-GlcNAc transferase, protein glycosylation, fragments growth, molecular docking
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6. CAT-SiteŽan Hafner Petrovski, Barbara Hribar-Lee, Zoran Bosnić, 2022, original scientific article Keywords: protein binding site prediction, ligands, molecular docking, machine learning, convolutional neural network
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7. Enhanced molecular dockingKati Rozman, An Ghysels, Bogdan Zavalnij, Tanja Kunej, Urban Bren, Dušanka Janežič, Janez Konc, 2024, original scientific article Keywords: highest weight k-cliques algorithm, weighted graphs, graph coloring, graph theory, molecular docking, ProBiS-Dock algorithm
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8. Small-Molecule Galectin Ligands: Structure-Based Optimisation of Affinity and SelectivitySjors Van Klaveren, 2024, doctoral dissertation Keywords: Galectins, ligands, inhibitors, drug discovery, molecular dynamics simulations, virtual screening, docking studies, structure-activity relationship, X-ray crystallography.
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