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Updated: Jul 2, 2025

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使用化学相似性分析与机器学习相结合,识别SARS-CoV-2主要蛋白酶抑制剂

Karina Eurídice Juárez-Mercado1, Milton Abraham Gómez-Hernández2,3, Juana Salinas-Trujano4,5

  • 1DIFACQUIM Research Group, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City 04510, Mexico.

Pharmaceuticals (Basel, Switzerland)
|February 24, 2024
PubMed
概括

研究人员选了超过1700万种化合物,以找到新的SARS-CoV-2 Mpro抑制剂. 化合物13及其类型显示出显著的抗病毒活性,为针对SARS-CoV-2的药物开发提供了潜在的化合物.

关键词:
3CLpro 3CLpro是什么 3CLpro是什么 3CLpro是什么在 COVID-19 疫情中,在Mpro Mpro中使用.这就是SARS-CoV-2病毒.化学信息学 化学信息学基于带的药物发现.虚拟选 虚拟选 虚拟选

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Protein-protein Interfaces02:04

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Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
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