D01 Teoretični odsek

Laboratorij za kemijsko informatiko

Razvoj metodologij in programskih paketov (in silico orodij) za mehanistično in empirično modeliranje. Uporaba in silico orodij na področju (i) razvoja zdravilnih učinkovin, (ii) ocenjevanja toksičnosti in (iii) optimizacije materialov. Prenos znanja v akademsko sfero (učni predmeti, doktorski študenti) in industrijo.

Reprezentativne publikacije

  1. BORIŠEK, Jure, VIZOVIŠEK, Matej, SOSNOWSKI, Piotr, TURK, Boris, TURK, Dušan, MOHAR, Barbara, NOVIČ, Marjana. Development of N-(functionalized benzoyl)-homocycloleucyl-glycinonitriles as potent cathepsin K inhibitors. Journal of Medicinal Chemistry, 2015, 58, 6928-6937.
  2. MARTINČIČ, Rok, KUZMANOVSKI, Igor, WAGNER, Alain, NOVIČ, Marjana. Development of models for prediction of the antioxidant activity of derivatives of natural compounds. Analytica Chimica Acta, 2015, 868, 23-35.
  3. ŽUPERL, Špela, FORNASARO, Stefano, NOVIČ, Marjana, PASSAMONTI, Sabina. Experimental determination and prediction of bilitranslocase transport activity. Analytica Chimica Acta, 2011, 705, 322-333.
  4. RANDIĆ, Milan, ZUPAN, Jure, BALABAN, Alexandru T., VIKIĆ-TOPIĆ, Dražen, PLAVŠIČ, Dejan. Graphical representation of proteins. Chemical Reviews, 2011, 111, 790-862.
  5. MINOVSKI, Nikola, ŽUPERL, Špela, DRGAN, Viktor, NOVIČ, Marjana. Assessment of applicability domain for multivariate counter-propagation artificial neural networks predictive models by minimum Euclidean distance space analysis: a case study. Analytica Chimica Acta, 2013, 759, 28-42.