Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method

Andrey A. Toropov, Alla P. Toropova, Ivan Raska, Emilio Benfenati, Giuseppina Gini

Research output: Contribution to journalArticlepeer-review


The CORAL software ( has been examined as a tool for modeling anti-HIV-1 activity by quantitative structure - activity relationships (QSAR) for three different sets: (i) TIBO derivatives (n=82) (ii) anti-HIV-1 activity of 2-amino-6-arylsulfonylbenzonitriles and their congeners (n=64), and (iii) the measured binding affinity for fullerene-based HIV-1 PR inhibitors (n=48). A new global invariant ATOMPAIR of the molecular structure which can be calculated with the simplified molecular input line entry system (SMILES) was studied. The ATOMPAIR is an indicator of the joint presence of pairs of chemical elements (F, Cl, Br, N, O, S, and P) and three types of bonds (double covalent bond, triple covalent bond, and stereo chemical bond). Six random splits into sub-training, calibration, and test set were examined for each set. For the three aforementioned sets, the use of ATOMPAIR in the modeling process improves the predictive potential of the models for six random splits.

Original languageEnglish
Pages (from-to)371-380
Number of pages10
JournalCentral European Journal of Chemistry
Issue number3
Publication statusPublished - Mar 2013


  • Balance of correlations
  • CORAL software
  • QSAR; anti-HIV-1 activity

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry


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