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AUTHOR(S): Vladimir K. Mukhomorov
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ABSTRACT We have established two classification rules that statistically accurate allow to separate carcinogenically active chemical compounds from inactive chemical compounds. The electronic and information properties of molecules are used as molecular descriptors. The threshold values of descriptors that characterize and determine the presence or absence of carcinogenic properties of chemical compounds of various classes are found. Statistical quantitative indicators of the quality of classification rules are given, including the error of model. The proposed classification rules allow one to analyze the carcinogenic properties of different classes of chemical compounds from a unified view. Classification rules were tested for various classes of chemical compounds. We studied the chemical compounds of the following classes: a number of nitroso compounds, halogen-containing organic substances, sulfur-containing organic substances, aromatic amines and related compounds, dyes, oxy compounds, chemical compounds of the mustard type, some medications and polycyclic aromatic hydrocarbons. The model does not use the idea of the existence of reaction regions in molecules. A total of 600 chemical compounds were examined. Carcinogenic properties of a number of known metabolites were analyzed. For the studied series of metabolites, it was found that their molecular descriptors regularly exceed the descriptors of the initial chemical compounds in magnitude. |
KEYWORDS Carcinogenicity, molecular descriptors, statistical methods, classification rules, threshold values, information function, electronic descriptor, polycyclic hydrocarbons, metabolite, donor, acceptor, intermolecular |
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Cite this paper Vladimir K. Mukhomorov. (2019) Simulation of Carcinogenic Activity of Chemical Compounds. International Journal of Oncology and Cancer Therapy, 3, 1-43 |
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