Drug Bioinformatics

Bioinformatics is instrumental in all areas of molecular biology, from analysis of genome sequences towards predicting three-dimensional structure of drug-target complexes. We apply cutting-edge bioinformatics and computer science techniques for discovery of novel resistance mechanisms and predicting mode-of-action of bioactive compounds. This group is located at the Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Selected Publications

  • Bastys T, Gapsys V, Doncheva N, Kaiser R, de Groot B, Kalinina OV. Consistent prediction of mutation effect on drug binding in HIV-1 protease using alchemical calculations. J Chem Theory Comput, 2018 Jul 10;14(7):3397-3408. doi: 10.1021/acs.jctc.7b01109.
  • Knops E, Sierra S, Kalaghatgi P, Heger E, Kaiser R, Kalinina OV. Epistatic interactions in  NS5A of Hepatitis C virus explain drug resistance mechanisms. Genes (Basel). 2018 Jul 6;9(7). pii: E343. doi: 10.3390/genes9070343.
  • Gress A, Ramensky V, Kalinina OV. Spatial distribution of disease-associated variants in three-dimensional structures of protein complexes. Oncogenesis. 2017 Sep 25;6(9):e380. doi: 10.1038/oncsis.2017.79.
  • Gress A, Ramensky V, Büch J, Keller A, Kalinina OV. StructMAn: annotation of single- nucleotide polymorphisms in the structural context. Nucleic Acids Res. 2016 Jul 8;44(W1):W463-8. doi: 10.1093/nar/gkw364.
  • Kalinina OV, Wichmann O, Apic G, Russell RB (2011) Combinations of protein-chemical complex structures reveal new targets for established drugs. PLoS Comp Biol. 2011 May;7(5):e1002043. doi: 10.1371/journal.pcbi.1002043.
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