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Are we Opening the Door to a New Era of Medicinal Chemistry or Being Collapsed to a Chemical Singularity?статья
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: 24 января 2020 г.
- Авторы: Ivanenkov Yan A., Zagribelnyy Bogdan, Aladinskiy Vladimir
- Журнал: Journal of Medicinal Chemistry
- Том: 62
- Номер: 22
- Год издания: 2019
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 10026
- Последняя страница: 10043
- DOI: 10.1021/acs.jmedchem.9b00004
- Аннотация: The paradigm of “drug likeness” dramatically altered the behavior of the medicinal chemistry community for a long time. In recent years, scientists have empirically found a significant increase in key properties of drugs that have moved structures closer to the periphery or the outside of the rule-of-five “cage”. Herein, we show that for the past decade, the number of molecules claimed in patent records by major pharmaceutical companies has dramatically decreased, which may lead to a “chemical singularity”. New compounds containing fragments with increased 3D complexity are generally larger, slightly more lipophilic and more polar. A core difference between this study and recently published papers is that we consider the nature and quality of sp3-rich frameworks rather than sp3 count. We introduce the original descriptor MCE-18, which stands for Medicinal Chemistry Evolution, 2018, and this measure can effectively score molecules by novelty in terms of their cumulative sp3 complexity.
- Добавил в систему: Загрибельный Богдан Александрович