Modelling the relation between the structure and properties of organic compounds based on molecular graphs with elements of spatial structure of molecules

Shulaeva N.A., Skvortsova M.I., Mikhailova N.A.

MIREA – Russian Technological University, M.V. Lomonosov Institute of Fine Chemical Technologies, Vernadskogo Prospekt, 86, Moscow, 119571, Russia, (495) 936-88-71, e-mail:

In this work a general, algorithmic method for constructing the structure-property models is suggested. A construction of aforementioned models based on statistical analysis of some sets of chemical structures of definite classes with known property values. These models have forms of correlation equations. The method is suitable for any classes of organic compounds and any properties, which are quantitatively measured. For representation of chemical structures in the framework of this method the special weighted molecular graphs reflected some peculiarities of spatial structure of corresponding molecules are used. The realization of suggested method is fulfilled in several steps. On the 1-st step it is supposed, that required structure-property equation have definite form, depending on the weights of molecular graphs, presented chemical structures, and depending on some adjusted numerical parameters and two functions of one variable, which may be varied. On this step the best pair of functions from some set of functions and optimal values of numerical parameters are selected (that is, the best model). On the 2-nd step the obtained best model is modified. For this purpose the classification of molecular graph vertices by chemical symbols of corresponding atoms and their neighborhoods of the 1-st order is fulfilled; the graph edges are classified in accordance with classes of vertices, which they connect. Further, the numerical correction terms to initial weights of vertices and edges are introduced. The final result of process of model construction is the equation of definite form with concrete numerical values of all its parameters, allowed to calculate the value of property under consideration for any compound of given class. Besides, in the article the examples of application of elaborated method for constructing the structure-property models for concrete properties and classes of compounds are presented, showed its efficiency, and advisability of introduction of the 2-nd step in this method are also discussed. The structure-property models obtained by described above method, having high quality, can be used for calculation the properties of chemical compounds, for which experimental data are absent.

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