Прогноз количественных свойств органических соединений на основе дескрипторов атомных окрестностей
Наряду с методами QSAR, основанными на структурных формулах химических соединений (2D QSAR), успешно применяются для поиска новых биологически активных молекул методы, использующие пространственное описание химических структур (3D QSAR). Для этих методов необходимы данные о пространственной структуре лигандов, и их отличительной особенностью является то, что они учитывают стереоспецифичность… Читать ещё >
Содержание
- СПИСОК ИСПОЛЬЗУЕМЫХ СОКРАЩЕНИЙ
- ГЛАВА 1. ОБЗОР ЛИТЕРАТУРЫ
- 1. 1. Методы построения QSAR-моделей
- 1. 1. 1. Множественная линейная регрессия
- 1. 1. 2. Проекции на скрытые переменные
- 1. 1. 3. Генетические алгоритмы
- 1. 1. 4. Самосогласованная регрессия
- 1. 2. Критерии качества зависимостей
- 1. 3. Методы формирования обучающей и контрольной выборок
- 1. 4. Область применимости QSAR-моделей
- 1. 5. Основные типы дескрипторов, используемые в QSAR-моделировании
- 1. 5. 1. 2D дескрипторы
- 1. 5. 2. 3D дескрипторы
- 1. 1. Методы построения QSAR-моделей
- 2. 1. Объекты
- 2. 2. Методы
- 2. 2. 1. Дескрипторы атомных окрестностей
- 2. 2. 1. 1. Многоуровневые атомные окрестности
- 2. 2. 1. 2. Количественные атомные окрестности
- 2. 2. 2. Дескрипторы «объема» и «длины» молекулы
- 2. 2. 3. Методы преобразования дескрипторов атомных окрестностей
- 2. 2. 3. 1. Метод нечетких градаций
- 2. 2. 3. 2. Преобразование с помощью квантилей
- 2. 2. 3. 3. Преобразование с помощью полиномов Чебышева
- 2. 2. 4. Методы QSAR-моделирования, основанные на дескрипторах атомных 55 окрестностей
- 2. 2. 5. Метод оценки области применимости QSAR-модели
- 2. 2. 1. Дескрипторы атомных окрестностей
- 3. 1. Прогноз количественных свойств органических соединений
- 3. 1. 1. Ингибиторы циклин-зависимой киназы
- 3. 1. 2. Ингибиторы дигидрофолат редуктазы
- 3. 1. 3. Ингибиторы ангиотензин-превращающего фермента
- 3. 1. 4. Ингибиторы цитохрома Р450 2А
- 3. 1. 5. Ингибиторы цитохрома Р450 2А
- 3. 1. 6. Соединения, действующие на альфа-2 адренорецепторы
- 3. 1. 7. Соединения, действующие на эстрогеновые рецепторы
- 3. 1. 8. Соединения, проявляющие острую токсичность для Chlorella vulgaris
- 3. 1. 9. Соединения, проявляющие острую токсичность для Vibrio fischer
- 3. 1. 10. Соединения, проявляющие острую токсичность для Tetrahymena pyriformis
- 3. 2. Статистическое сравнение методов QSAR
- 3. 3. Программа GUSAR
- 3. 4. Проверка устойчивости прогноза количественных свойств органических 92 соединений
- 3. 5. Сравнение методов оценки области применимости QSAR-модели
QSAR Quantitative Structure-Activity Relationship (количественная взаимосвязь структура-активность") MNA Multilevel Neighborhoods of Atoms (многоуровневые атомные окрестности) QNA Quantitative Neighborhoods of Atoms (количественные дескрипторы атомных окрестностей) IC50 50% Inhibitory Concentration (пятидесяти процентная ингибирующая концентрация)
ЕС50 50% Effective Concentration (пятидесяти процентная эффективная концентрация) Ki Inhibitory constant (константа ингибирования)
ЮС50 50% Concentration Inhibition of Growth (пятидесяти процентная ингибирующая рост концентрация) IP Ionization Potential (потенциал ионизации)
ЕА Electron Affinity (сродство к электрону)
SCR Self-Consistent Regression (самосогласованная регрессия)
CDK2 Cyclin-dependent kinase 2 (циклин-зависимая киназа 2) DHFR Dihydrofolate reductase (дигидрофолат редуктаза) АСЕ Angiotensin-converting enzyme (ангиотензин-превращающий фермент)
RMSE Root mean square error (среднеквадратичная ошибка)
CoMFA Comparative Molecular Field Analysis (сравнительный анализ молекулярных полей)
CoMSIA Comparative Molecular Similarity Index Analysis (сравнительный анализ сходства молекулярных индексов)
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