title: Prediction of gas chromatographic retention indices based on Monte Carlo method.
abstract: A new method for the prediction of retention indices using Monte Carlo method and based on local graph invariants and SMILES notation of studied compounds has been presented. Very satisfactory results were obtained with the proposed method, since robust model with good statistical quality was developed. The predictive potential of the applied approach was tested and the robustness of the model was proven with different methods. The best calculated QSPR model had following statistical parameters: r2=0.8097 for the training set and r2=0.9372 for the test set. Structural indicators defined responsible for the increases and decreases of gas chromatographic retention indices activity have been calculated.
authors.affiliation: Faculty of Medicine, Department of Chemistry, University of Niš, Niš, Serbia. Electronic address: aveselinovic@medfak.ni.ac.rs.
authors.forename: Aleksandar M
authors.initials: AM
authors.lastname: Veselinović
authors.affiliation: Faculty of Medicine, Department of Chemistry, University of Niš, Niš, Serbia.
authors.forename: Dragan
authors.initials: D
authors.lastname: Velimorović
authors.affiliation: Faculty of Medicine, Department of Chemistry, University of Niš, Niš, Serbia.
authors.forename: Biljana
authors.initials: B
authors.lastname: Kaličanin
authors.affiliation: IRCCS - Instituto di Ricerche Farmacologiche Mario Negri, Milano, Italy.
authors.forename: Alla
authors.initials: A
authors.lastname: Toropova
authors.affiliation: IRCCS - Instituto di Ricerche Farmacologiche Mario Negri, Milano, Italy.
authors.forename: Andrey
authors.initials: A
authors.lastname: Toropov
authors.affiliation: Institute of Molecular Genetics and Genetic Engineering, University of Belgrade, Belgrade, Serbia.
authors.forename: Jovana
authors.initials: J
authors.lastname: Veselinović
keywords: Gas chromatographic retention indices; Molecular graph; Monte Carlo; QSPR; SMILES