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QSPR Ensemble Modelling of the 1:1 and 1:2 Complexation of Co2+, Ni2+, and Cu2+ with Organic Ligands. Relationships between Stability Constantsстатья
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., Varnek A., Tsivadze A.
- Журнал: Journal of Computer-Aided Molecular Design
- Том: 28
- Номер: 5
- Год издания: 2014
- Издательство: Springer Nature
- Местоположение издательства: Switzerland
- Первая страница: 549
- Последняя страница: 564
- DOI: 10.1007/s10822-014-9741-3
- Аннотация: Quantitative structure–property relationship (QSPR) modeling of stability constants for the metal:ligand ratio 1:1 (logK) and 1:2 (logb2) complexes of 3 transition metal ions with diverse organic ligands in aqueous solution was performed using ensemble multiple linear regression analysis and substructural molecular fragment descriptors. The modeling was performed on the sets containing 396 and 132 (Co2+), 613 and 233 (Ni2+), 883 and 257 (Cu2+) logK and logb2values, respectively. The models have been validated in external fivefold cross-validations procedure as well as on the external test set containing new ligands recently reported in the literature. Predicted logK and logb2 values were calculated as arithmetic means of several hundred individual models (consensus models) using their applicability domains in averaging. The root mean squared error of predictions varies from 0.94 to 1.2 (logK) and from 1.2 to 1.4 (logb2) which is close to observed experimental systematic errors. Linear correlations between experimen- tal logK values for pair of metal ions were evaluated. For all metal ions and ligands forming both 1:1 and 1:2 com- plexes the following ratio is observed: logb2/ logK = 1.8 ± 0.1, n = 492.
- Добавил в систему: Соловьев Виталий Петрович