Прогнозирование констант устойчивости комплексов лантанидов и щелочноземельных металлов с органическими лигандами и температур плавления ионных жидкостей методами химической информатики
Диссертация
Создание новых реагентов для селективного связывания и разделения катионов металлов представляет современную актуальную и сложную задачу. Реагенты для селективного связывания катионов металлов используются в качестве флуоресцентных и фотохромных лигандов, в экстракции для разделения катионов, в транспорте ионов через мембраны, в ион-селективных электродах, самоорганизующихся наносистемах… Читать ещё >
Содержание
- Раздел I. Обзор литературы
- 1. Разработка моделей и оценка их прогнозирующей способности
- 1. 1. Молекулярные дескрипторы
- 1. 2. Методы машинного обучения
- 1. 2. 1. Множественная линейная регрессия
- 1. 2. 2. Искусственные нейронные сети
- 1. 2. 3. Метод опорных векторов
- 1. 3. Методы отбора переменных
- 1. 3. 1. Фильтры
- 1. 3. 2. Методы-оболочки
- 1. 3. 3. Вложенные методы
- 1. 4. Методы определения области применимости моделей
- 1. 4. 1. Диапазонные методы
- 1. 4. 2. Методы, основанные на расчете расстояний
- 1. 4. 3. Методы на основе плотности распределения вероятности
- 1. 5. Программное обеспечение ISIDA для моделирования «структура-свойство»
- 1. 5. 1. Общая информация
- 1. 5. 2. Фрагментные дескрипторы ВША
- 1. 5. 3. Процедура отбора переменных
- 1. 5. 4. Использование ансамбля моделей, выбор моделей
- 1. 5. 5. Проверка прогностической способности моделей
- 1. Разработка моделей и оценка их прогнозирующей способности
- 2. Обзор работ по моделированию комплексообразования металлов в растворах
- 3. Обзор работ по моделированию «структура-свойство» температур плавления ионных жидкостей
- 4. Комбинированный алгоритм отбора переменных
- 5. Изучение влияния коллинеарности моделей на их прогнозирующую способность
- 6. Область применимости моделей структура-свойство: одноклассовая классификация для анализа данных и определения области применимости моделей
- 7. Концепция совместного использования методов определения области применимости моделей
- 8. Количественные модели «структура — свойство» для прогнозирования комплексообразования металлов в воде
- 8. 1. Лантаниды
- 8. 2. Щелочноземельные металлы
- 8. 3. Переходные металлы: Ag+
- 9. Программное обеспечение для прогнозирования значений констант устойчивости: COMET (COmplexation of METals) предиктор
- 9. 1. Интеграция моделей
- 9. 2. Информация о программе
- 9. 2. 1. Общая информация
- 9. 2. 2. Стандартный и WEB-интерактивный интерфейс COMET предиктора
- 9. 3. Внешний контроль прогнозирующей способности моделей «структура-свойство»
- 10. Ионные жидкости: моделирование температур плавления
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