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AUTOMATIC FORMATION METHOD FOR STRUCTURAL DESCRIPTORS OF ORGANIC-COMPOUNDS FOR QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPSстатья
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: KUMSKOV M.I., PONOMAREVA L.A., SMOLENSKII E.A., MITUSHEV D.F., ZEFIROV N.S.
- Журнал: Russian Chemical Bulletin
- Том: 43
- Номер: 8
- Год издания: 1994
- Издательство: Springer Nature
- Местоположение издательства: Switzerland
- Первая страница: 1317
- Последняя страница: 1319
- DOI: 10.1007/BF00703684
- Аннотация: A graph theory approach for constructing structural descriptors for finding quantitative structure-property relationships (QSPR) has been suggested. A complete enumeration of the linear fragments (chains of atoms) of molecular structures has been performed. Atoms in chains differ both by the type of element and by the marker that reflects their chemical and topological peculiarities. QSPR-models have been developed for various classes of chemical compounds for estimation of lipophilicity, enthalpy of formation, boiling points, and chromatographic retention time. All of these QSPR-models have been simulated by a BIBIGON MATCH PC-computer system (Basic Instrument for Building/Interactive Generation of Optimized Networks of Marked-Atom Chains), which implements the method suggested.
- Добавил в систему: Зефиров Николай Серафимович