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Laboratory for Cheminformatics

Development of methodologies and program packages (in silico tools) for mechanistic and empirical modelling. Applications of in silico tools and data mining in the area of (i) drug design, (ii) assessment of toxicity, and (iii) materials optimization. Transfer of knowledge to academia (lecturing, PhD students) and industry.


Head of Laboratory

Representative Publications

  1. 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.
  2. 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.
  3. BORIŠEK, Jure, MAGISTRATO, Alessandra. An expanded two−Zn2+−iontwo−Zn2+−ion motif orchestrates pre-mRNA maturation in the 3´-end processing endonuclease machinery. ACS catalysis, 2021, 11, 4319-4326.
  4. 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.
  5. KOLARIČ, Anja, GERME, Thomas, HRAST, 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.
  6. STANOJEVIĆ, Mark, VRAČKO, Marjan, SOLLNER DOLENC, Marija. Computational evaluation of endocrine activity of biocidal active substances. Chemosphere, 2021, 267, 1-8.
  7. 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.
  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, 11, 5664-5674.
  9. DRGAN, Viktor, ŽUPERL, Špela, VRAČKO, Marjan, CAPPELLI, Claudia Ileana, NOVIČ, Marjana. CPANNatNIC software for counter-propagation neural network to assist in read-across. Journal of cheminformatics, 2017, 9, 1-15.
  10. MINOVSKI, Nikola, ŽUPERL, Špela, DRGAN, Viktor, NOVIČ, Marjana. Assessment of applicability domain for multivariate counter-propagation artificial neural network predictive models by minimum Euclidean distance space analysis : a case study. Analytica chimica acta, 2013, 759, 28-42.
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