В работе анализируется набор уравнений, адекватно предсказывающий величину IC50 для ингибиторов главной протеазы SARS-CoV-2. Обучающая выборка получена с использованием фильтрации по независимым от предсказания целевой величины критериев. В её состав вошло 76 соединений, тестовая выборка составила 9 соединений. В качестве независимых переменных использовали величины энергетических вкладов, полученных при расчёте методом MMGBSA изменения свободной энергии комплекса, и ряд характеристик физико-химических свойств ингибиторов. Достаточно использовать всего 7 независимых переменных без потери качества предсказания (Q2 = 0,79; R2предсказания = 0,89). Максимальная ошибка при этом не превышает 0,92 единицы lg(IC50) при полном диапазоне наблюдаемых величин от 1,26 до 4,95.
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Ключевые слова: SARS-CoV-2, главная протеаза, конкурентные ингибиторы, QSAR
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Иванова Я.О., Воронина А.И., Скворцов В.С. (2022) Предсказание ингибирования главной протеазы SARS-CoV-2 c учётом фильтрации данных о положении лигандов. Биомедицинская химия, 68(6), 444-458.
Иванова Я.О. и др. Предсказание ингибирования главной протеазы SARS-CoV-2 c учётом фильтрации данных о положении лигандов // Биомедицинская химия. - 2022. - Т. 68. -N 6. - С. 444-458.
Иванова Я.О. и др., "Предсказание ингибирования главной протеазы SARS-CoV-2 c учётом фильтрации данных о положении лигандов." Биомедицинская химия 68.6 (2022): 444-458.
Иванова, Я. О., Воронина, А. И., Скворцов, В. С. (2022). Предсказание ингибирования главной протеазы SARS-CoV-2 c учётом фильтрации данных о положении лигандов. Биомедицинская химия, 68(6), 444-458.
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