In silico toxicology methods in drug safety assessment

  • Danijela Djukić-Ćosić University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
  • Katarina Baralić University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
  • Dragica Jorgovanović University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
  • Katarina Živančević University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
  • Dragana Javorac University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
  • Nikola Stojilković University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
  • Biljana Radović University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
  • Djurdjica Marić University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
  • Marijana Ćurčić University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
  • Aleksandra Buha Djordjević University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
  • Zorica Bulat University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
  • Evica Antonijević Miljaković University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
  • Biljana Antonijević University of Belgrade – Faculty of Pharmacy, Department of Toxicology “Akademik Danilo Soldatović”
Keywords: software, databases, drug preclinical trials, drug impurities, safety assessment


While experimental animal investigation has historically been the most conventional approach conducted to assess drug safety and are currently considered the main method for determining drug toxicity, these studies are constricted by cost, time, and ethical approvals. Over the last 20 years, there have been significant advances in computational sciences and computer data processing, while knowledge of alternative techniques and their application has developed into a valuable skill in toxicology. Thus, the application of in silico methods in drug safety assessment is constantly increasing. They are very complex and are grounded on accumulated knowledge from toxicology, bioinformatics, biochemistry, statistics, mathematics, as well as molecular biology. This review will summarize current state-of-the-art scientific data on the use of in silico methods in toxicity testing, taking into account their shortcomings, and highlighting the strategies that should deliver consistent results, while covering the applications of in silico methods in preclinical trials and drug impurities toxicity testing.


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