Logic-structure approach to the evaluation and prediction of physicochemical characteristics of organic compounds

Logic-structure approach to the evaluation and prediction of physicochemical characteristics of organic compounds Научная публикация

Журнал

Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science
ISSN: 2376-8444 , E-ISSN: 0568-5230

Вых. Данные

Год: 1990, Том: 39, Номер: 6, Страницы: 1215-1221 Страниц : 7 DOI: 10.1007/bf00962386

Авторы

Pivina T.S. ^1,2 , Agranov G.Kh. ^1,2 , Rukin V.L. ^1,2 , Shlyapochnikov V.A. ^1,2

Организации

1	N. D. Zelinskii Institute of Organic Chemistry, Academy of Sciences of the USSR, Moscow
2	Lensovet Leningrad Technological Institute, USSR

An efficient method is proposed for computerized screening, highly effective for a number of properties of structures. This method is identical to the problem of classification, and it is solved by a pattern recognition method based on a logic-structure approach (method of logic correlations). Whether or not a substance belongs within a certain indicated range of properties is determined by the presence or absence of informative local features of topology of the compound's structure and the spatial positioning of the atoms.

Pivina T.S. , Agranov G.K. , Rukin V.L. , Shlyapochnikov V.A.
Logic-structure approach to the evaluation and prediction of physicochemical characteristics of organic compounds
Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science. 1990. V.39. N6. P.1215-1221. DOI: 10.1007/bf00962386 OpenAlex

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