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The complexation of metal ions with various organic ligands in water: prediction of stability constants by QSPR ensemble modellingстатья
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: 26 августа 2016 г.
- Авторы: Solov’ev Vitaly, Kireeva Natalia, Ovchinnikova Svetlana, Tsivadze Aslan
- Журнал: JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
- Том: 83
- Номер: 1-2
- Год издания: 2015
- Первая страница: 89
- Последняя страница: 101
- DOI: 10.1007/s10847-015-0543-6
- Аннотация: Quantitative structure–property relationship modelling of the stability constants (log K) for the 1:1 (M:L) complexes of metal ions (M = Li+, Na+, K+, Be2+, Al3+, Ga3+, In3+, VO2+, Fe3+, Th4+, NpO2+, Am3+) with structurally diverse organic ligands in aqueous solution was performed using ensemble multiple linear regression (eMLR) analysis, support vector machines, associative neural networks and substructural molecular fragments’ descriptors. The models were validated with cross-validation procedures and with complementary external test set. For eMLR in the 5-fold cross-validation, root-mean squared error of log K varies from 0.49 (Li+) to 2.30 (In3+), and it is comparable with the systematic errors in experimental data. Designed predictor for end users implements consensus models together with the estimation of their applicability domain.
- Добавил в систему: Цивадзе Аслан Юсупович