Вклад водородного связывания в биодоступность лекарств: методы хемоинформатики

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Опубликован: Sep 13, 2018
DOI: https://doi.org/10.18097/BMCRM00060
Ключевые слова:
QSAR HYBOT дескрипторы водородных связей биодоступность

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О.А. Раевский
Институт физиологически активных веществ Российской академии наук, 142432, Черноголовка Московской обл., Северный проезд, 1

Аннотация

Обзор, основанный преимущественно на собственных публикациях, посвящён выявлению количественных связей “структура-биодоступность”. В первой части обзора описывается схема классификации дескрипторов водородных связей, создание оригинальных 2D термодинамических дескрипторов водородных связей, разработка компьютерной программы HYBOT, создание оригинальных трёхмерных потенциалов водородных связей и HYBOT PSA дескрипторов. Во второй части обзора представлены конкретные результаты использования вышеуказанных дескрипторов при создании QSAR моделей предсказания свойств, связанных с биодоступностью: липофильности, растворимости в воде и физиологических средах, абсорбции и проницаемости лекарств через гематоэнцефалический барьер.

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Как цитировать
Раевский O. (2018). Вклад водородного связывания в биодоступность лекарств: методы хемоинформатики. Biomedical Chemistry: Research and Methods, 1(3), e00060. https://doi.org/10.18097/BMCRM00060
Выпуск
Том 1 № 3 (2018)
Раздел
ОБЗОРЫ

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