Prediction of  "Structure-Property"  Dependence of New Organic Compounds on the Basis of Artificial Immune Systems

Galina A. Samigulina; Zarina I. Samigulina; Waldemar Wojcik; Yuriy V. Krak

doi:10.1615/JAutomatInfScien.v47.i4.30

Journal of Automation and Information Sciences

Chefredakteur: Arkadiy A. Chikriy (open in a new tab)

Mitherausgebers: Vyacheslav F. Gubarev (open in a new tab) Yuriy P. Kondratenko (open in a new tab) Nonna V. Turovyerova (open in a new tab)

Erscheint 12 Ausgaben pro Jahr

ISSN Druckformat: 1064-2315

ISSN Online: 2163-9337

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Prediction of "Structure-Property" Dependence of New Organic Compounds on the Basis of Artificial Immune Systems

Volumen 47, Ausgabe 4, 2015, pp. 28-35

DOI: 10.1615/JAutomatInfScien.v47.i4.30

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Galina A. Samigulina
Institute of Information and Computing Technology of Ministry of Education and Science of the Republic of Kazakhstan, Almaty (Kazakhstan)

Zarina I. Samigulina
Kazakh National K.I. Satpayev Technical University, Almaty (Kazakhstan)

Waldemar Wojcik
Lublin University of Technology, Lublin (Poland)

Yuriy V. Krak
Kiev National Taras Shevchenko University, V.M. Glushkov Institute of Cybernetics of National Academy of Sciences of Ukraine, Kiev

ABSTRAKT

Technology of prediction of organic compounds properties on the basis of artificial immune systems for determination of new candidate substances for drug is proposed. Detection of informative descriptors and pattern recognition is done by means of the principal component method and singular decomposition of matrixes. The suggested technology makes it possible to improve efficiency of modeling, reduce errors of energy estimates and enhance validity of prediction on designing new drugs of sedative action (barbiturates).

SCHLÜSSELWÖRTER: prediction, organic compounds properties, artificial immune systems, new drugs, informative descriptors, pattern recognition, principal component method, efficiency of modeling, validity of prediction, drugs of sedative action

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