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Francesco Morena1, Chiara Cencini1, Carla Emiliani1,2

  • 1Department of Chemistry, Biology and Biotechnology, Biochemistry and Molecular Biology Section, University of Perugia, Italy.

Computational and structural biotechnology journal
|March 24, 2025
PubMed
概括

我们开发了一个使用深度学习的计算框架,用于快速发现类药物. 这种方法通过优化针对蛋白质相互作用的序列,有效地识别出有前途的治疗性候选者.

关键词:
生物活性的设计酸分子动力学模拟模拟的治疗潜力是什么?酸深度生成建模.

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Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
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