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Anti-HIV Activity of HEPT, TIBO and Cyclic Urea Derivatives: Structure-Property Studies, Focused Combinatorial Library Generation and Hits Selection Using Substructural Molecular Fragments Methodстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 3 декабря 2017 г.
- Авторы: Solov’ev V.P., Varnek A.
- Журнал: Journal of chemical information and computer sciences
- Том: 43
- Номер: 5
- Год издания: 2003
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 1703
- Последняя страница: 1719
- DOI: 10.1021/ci020388c
- Аннотация: Substructural molecular fragments (SMF) method [Solov’ev, V. P.; Varnek, A.; Wipff, G. J. Chem. Inf. Comput. Sci. 2000, 40, 847-858] was applied to assess anti-HIV activity for large data sets for three families of compounds: 1-[2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) derivatives, tetrahydroimidazobenzodiazepinone (TIBO) derivatives, and cyclic urea (CU) derivatives. The SMF method uses 49 types of topological descriptors (atom/bond sequences and “augmented atoms”) which, being coupled with 3 linear and nonlinear fitting equations, allows the user to generate up to 147 structure-property models. For each family of compounds, the modeling was performed on several training sets followed by the validation calculations where three best fit models were applied. Calculated activities well reproduce available experimental data. On the basis of the “optimal” molecular fragments, the focused combinatorial library containing 252 virtual HEPT derivatives has been generated. Its filtering led to several hits potentially possessing anti-HIV activity.
- Добавил в систему: Соловьев Виталий Петрович