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Компьютерные технологии для создания новых лекарств против ВИЧ

Компьютерные технологии для создания новых лекарств против ВИЧ

Александр В. Тузиков / Андрианов / Григорий И. Николаев

97,48 €
IVA incluido
Disponible
Editorial:
KS OmniScriptum Publishing
Año de edición:
2025
Materia
Informática: cuestiones generales
ISBN:
9786208438685
97,48 €
IVA incluido
Disponible

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Sobre IBD

В книге представлены алгоритмы компьютерного конструирования потенциальных лекарственных препаратов на основе данных о структуре молекулярной мишени, использующие технологии глубокого обучения, in silico клик-химии и молекулярного моделирования. Алгоритмы апробированы в процессе генерации и компьютерного тестирования потенциальных ингибиторов проникновения ВИЧ-1, блокирующих CD4-связывающий сайт белка gp120 оболочки вируса. В рамках концепции in silico клик-химии осуществлен компьютерный дизайн новых ингибиторов проникновения ВИЧ-1 и идентифицированы соединения, перспективные для разработки новых эффективных противовирусных препаратов. Методами фармакофорного моделирования обнаружены химические соединений, имитирующие структурно-функциональные свойства анти-ВИЧ антитела N6, которое нейтрализует до 98% протестированных штаммов ВИЧ-1, включая 16 из 20 штаммов, резистентных к другим антителам, взаимодействующим с CD4-связывающим участком белка gp120.

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