Mathematical Function

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Connie Rash - One of the best experts on this subject based on the ideXlab platform.

Frances L. Van Scoy - One of the best experts on this subject based on the ideXlab platform.

Andrey A Toropov - One of the best experts on this subject based on the ideXlab platform.

  • nano qsar in cell biology model of cell viability as a Mathematical Function of available eclectic data
    Journal of Theoretical Biology, 2017
    Co-Authors: Alla P Toropova, Andrey A Toropov
    Abstract:

    The prediction of biochemical endpoints is an important task of the modern medicinal chemistry, cell biology, and nanotechnology. Simplified molecular input-line entry system (SMILES) is a tool for representation of the molecular structure. In particular, SMILES can be used to build up the quantitative structure - property/activity relationships (QSPRs/QSARs). The QSPR/QSAR is a tool to predict an endpoint for a new substance, which has not been examined in experiment. Quasi-SMILES are representation of eclectic data related to an endpoint. In contrast to traditional SMILES, which are representation of the molecular structure, the quasi-SMILES are representation of conditions (in principle, the molecular structure also can be taken into account in quasi-SMILES). In this work, the quasi-SMILES were used to build up model for cell viability under impact of the metal-oxides nanoparticles by means of the CORAL software (http://www.insilico.eu/coral). The eclectic data for the quasi-SMILES are (i) molecular structure of metals-oxides; (ii) concentration of the nanoparticles; and (iii) the size of nanoparticles. The significance of different eclectic facts has been estimated. Mechanistic interpretation and the domain of applicability for the model are suggested. The statistical quality of the models is satisfactory for three different random distribution of available data into the training (sub-training and calibration) and the validation sets.

  • nano qsar model of mutagenicity of fullerene as a Mathematical Function of different conditions
    Ecotoxicology and Environmental Safety, 2016
    Co-Authors: Alla P Toropova, Andrey A Toropov, Aleksandar M Veselinovic, Jovana B Veselinovic, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski
    Abstract:

    The experimental data on the bacterial reverse mutation test (under various conditions) on C60 nanoparticles for the cases (i) TA100, and (ii) WP2uvrA/pkM101 are examined as endpoints. By means of the optimal descriptors calculated with the Monte Carlo method a Mathematical model of these endpoints has been built up. The models are a Mathematical Function of eclectic data such as (i) dose (g/plate); (ii) metabolic activation (i.e. with mix S9 or without mix S9); and (iii) illumination (i.e. darkness or irradiation). The eclectic data on different conditions were represented by so-called quasi-SMILES. In contrast to the traditional SMILES which are representation of molecular structure, the quasi-SMILES are representation of conditions by sequence of symbols. The calculations were carried out with the CORAL software, available on the Internet at http://www.insilico.eu/coral. The main idea of the suggested descriptors is the accumulation of all available eclectic information in the role of logical and digital basis for building up a model. The computational experiments have shown that the described approach can be a tool to build up models of mutagenicity of fullerene under different conditions.

  • qsar modeling of the antimicrobial activity of peptides as a Mathematical Function of a sequence of amino acids
    Computational Biology and Chemistry, 2015
    Co-Authors: Mariya A Toropova, Jovana B Veselinovic, Aleksandar M Veselinovic, Dusica Stojanovic, Andrey A Toropov
    Abstract:

    Display Omitted QSAR models for mastoparan analogs as antibacterial agents are developed.Mathematical Function of a sequence of amino acids was used for QSAR models building.The Monte Carlo method was used as a computational technique for QSAR calculations.Reasonably good prediction for the antibacterial activity of peptides is obtained. Antimicrobial peptides have emerged as new therapeutic agents for fighting multi-drug-resistant bacteria. However, the process of optimizing peptide antimicrobial activity and specificity using large peptide libraries is both tedious and expensive. Therefore, computational techniques had to be applied for process optimization. In this work, the representation of the molecular structure of peptides (mastoparan analogs) by a sequence of amino acids has been used to establish quantitative structure-activity relationships (QSARs) for their antibacterial activity. The data for the studied peptides were split three times into the training, calibration and test sets. The Monte Carlo method was used as a computational technique for QSAR models calculation. The statistical quality of QSAR for the antibacterial activity of peptides for the external validation set was: n=7, r2=0.8067, s=0.248 (split 1); n=6, r2=0.8319, s=0.169 (split 2); and n=6, r2=0.6996, s=0.297 (split 3). The stated statistical parameters favor the presented QSAR models in comparison to 2D and 3D descriptor based ones. The Monte Carlo method gave a reasonably good prediction for the antibacterial activity of peptides. The statistical quality of the prediction is different for three random splits. However, the predictive potential is reasonably well for all cases. The presented QSAR modeling approach can be an attractive alternative of 3D QSAR at least for the described peptides.

  • optimal descriptor as a translator of eclectic data into endpoint prediction mutagenicity of fullerene as a Mathematical Function of conditions
    Chemosphere, 2014
    Co-Authors: Andrey A Toropov, Alla P Toropova
    Abstract:

    The experimental data on the bacterial reverse mutation test on C60 nanoparticles (TA100) is examined as an endpoint. By means of the optimal descriptors calculated with the Monte Carlo method a Mathematical model of the endpoint has been built up. The model is the Mathematical Function of (i) dose (g/plate); (ii) metabolic activation (i.e. with S9 mix or without S9 mix); and (iii) illumination (i.e. dark or irradiation). The statistical quality of the model is the following: n = 10, r 2 = 0.7549,

Marjorie Darrah - One of the best experts on this subject based on the ideXlab platform.

Takamitsu Kawai - One of the best experts on this subject based on the ideXlab platform.