Моделирование биологической активности низкомолекулярных органических соединений с применением компьютерных методов анализа мультипараметрических данных
Диссертация
Актуальность работы. Исследование биологической активности низкомолекулярных органических соединений является одним из наиболее актуальных направлений в современной биологической, медицинской и компьютерной химии. Однако изучение столь комплексного свойства сопряжено с целым рядом проблем, решение которых зависит от интенсивных теоретических и экспериментальных работ в области биохимии… Читать ещё >
Содержание
- СПИСОК ИСПОЛЬЗУЕМЫХ СОКРАЩЕНИЙ Часть 1. ОБЗОР ЛИТЕРАТУРЫ
- Глава 1. Современные подходы к моделированию биологической активности органических веществ и разработке новых лекарственных соединений
- 1. 1. Методы компьютерного моделирования для оценки биологической 7 активности органических соединений
- 1. 2. Биологические основы искусственных нейронных сетей
- 1. 2. 1. Методы нелинейного картирования для оценки биологической активности органических соединений
- 1. 3. Методы in vitro исследований биологической активности органических 28 соединений при помощи платформ высокопроизводительного биологического скрининга
- Часть 2. ЭКСПЕРИМЕНТАЛЬНАЯ ЧАСТ
- Глава 2. Методология компьютерного эксперимента
- 2. 1. Основная стратегия компьютерного моделирования биологической 33 активности. Референсные базы данных и обучающие выборки
- 2. 2. Расчет и отбор молекулярных дескрипторов
- 2. 3. Процедура моделирования биологической активности с применением 41 алгоритмов нелинейного картирования
- 2. 3. 1. Самоорганизующиеся нелинейные карты Кохонена
- 2. 3. 2. Алгоритм редуцирования многомерных пространств признаков 47 Сэммона
- 3. 1. Метаболизм органических веществ. Ключевые ферменты метаболизма
- 3. 2. Разработка in silico моделей
- 3. 2. 1. Моделирование метаболической стабильности органических со- 58 единений по отношению к семейству цитохромов Р
- 3. 2. 2. Оценка эффективности связывания с активным центром 62 цитохромов Р
- 3. 2. 3. Моделирование скоростей реакций //-дезалкилирования, 69 катализируемых цитохромами Р
- 4. 1. Биологические мембраны. Механизмы транспорта
- 4. 1. 1. Особенности строения и функции гематоэнцефалического 76 барьера. Транспорт веществ через ГЭБ
- 4. 1. 2. Транспорт веществ через стенку ЖКТ 83 4.2. Разработка in silico моделей
- 4. 2. 1. Основные подходы к прогнозированию мембранопроникаемости
- 4. 2. 2. Компьютерное моделирование мембранопроникаемости 91 органических соединений через ГЭБ и стенку ЖКТ
- 5. 1. Объем распределения
- 5. 2. Время полужизни в плазме крови
- 5. 3. Степень связывания с белками плазмы крови
- 5. 4. Связывание с Р-гликопротеинами
- 5. 5. Экспериментальная оценка точности предсказания разработанных 126 моделей
- 6. 1. Проблема предсказания токсичности химических соединений
- 6. 2. Разработка in silico моделей
- 6. 2. 1. Клеточная токсичность
- 6. 2. 2. Орган-специфичная токсичность
- 7. 1. Модель Кохонена '
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