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3.16 - Empirical and Physics-Based Calculations of Physical-Chemical Propertiesстатья
- Авторы: Ratkova E.L., Abramov Y.A., Baskin I.I., Livingstone D.J., Fedorov M.V., Withnall M., Tetko I.V.
- Сборник: Comprehensive Medicinal Chemistry III
- Глава в коллективной монографии
- Год издания: 2017
- Место издания: Elsevier Oxford
- Первая страница: 393
- Последняя страница: 428
- DOI: 10.1016/B978-0-12-409547-2.12341-8
- Аннотация: Abstract Predictive methods for physical–chemical properties are commonly used during the early stage of drug discovery, notably when identifying promising lead structures for development. This article begins with a historical overview of these methods, and background information about the role of physical–chemical properties in medicinal chemistry. Then, after a brief analysis of methodological approaches, we provide a comprehensive review of state-of-the-art approaches and their applications in the modeling of the most important and challenging properties.
- Добавил в систему: Баскин Игорь Иосифович