ИИ для моделирования взаимодействия белков

Исследователи из Университета Пердью разработали новый подход к анализу взаимодействий белков с использованием методов глубокого обучения нейросетей.

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Человеческое тело содержит, как правило, более 20 тысяч различных типов белков, каждый из которых участвует во многих жизненно важных для организма процессах. Функции некоторых белков до сих пор остаются неизвестными, а многие из этих соединений играют роль сразу в нескольких процессах.

разработка опубликована в журнале Bioinformatics

Чтобы понять молекулярные механизмы, лежащие в основе работы белковых комплексов, биологи используют специальные методы, такие как рентгеноструктурный анализ и микроскопия. Но они считаются трудоемкими и ресурсоемкими. Поэтому исследователи стараются создать новые вычислительные методы для моделирования белковых комплексов. Но есть одна большая проблема: обычно эти методы генерируют тысячи моделей, из которых очень сложно выбрать правильную.

В новой работе ученые разработали систему под названием DOVE, в основе которой лежит нейронная сеть с глубоким обучением. Исследователи обучали ее на виртуальных моделях взаимодействий белков с различными структурами. DOVE сканирует белок-белковый интерфейс модели, а затем использует специальные алгоритмы, чтобы различать и анализировать структурные особенности правильных и неправильных моделей.

«Наша работа представляет собой значительный прогресс в области биоинформатики, — отмечает член исследовательской группы, аспирант Университета Пердью Сяо Ван. — Возможно, впервые биологи успешно использовали глубокое обучение и 3D-визуализацию, чтобы быстро понять эффективность некоторых моделей взаимодействия белков. Эту информацию можно использовать для создания препаратов адресной доставки для блокирования определенных взаимодействий между белками».

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