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相关概念视频

Ligand Binding Sites02:40

Ligand Binding Sites

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Ligand Binding Sites02:40

Ligand Binding Sites

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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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Ligand Binding and Linkage00:49

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Ligand Binding and Linkage00:49

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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
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Conserved Binding Sites01:49

Conserved Binding Sites

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Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
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相关实验视频

Updated: Jan 14, 2026

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
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通过学习共享的口袋-连接体空间,等级亲和关系的景观导航.

Bin Feng1, Zijing Liu1, Hao Li1

  • 1International Digital Economy Academy (IDEA), Shenzhen, China.

Patterns (New York, N.Y.)
|October 27, 2025
PubMed
概括

一个新的基础模型LigUnity统一了连接体和蛋白质口袋结构,以准确地预测药物亲和力. 这种综合方法增强了虚拟查和药物发现中的命中到的优化.

关键词:
亲缘关系预测的预测.击中到领先的优化优化.在 pharmacophore 排名中.脚手架上的歧视歧视.共享空间是共享的空间.虚拟选 虚拟选 虚拟选

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科学领域:

  • 计算化学和化学信息学
  • 药物的发现和开发.
  • 结构生物学和分子建模.

背景情况:

  • 蛋白质结合口袋结构通过相互作用和空间适合性来决定连接体结合亲和力.
  • 目前的药物发现方法通常会将虚拟选和命中到的优化分开,因为速度和准确性的权衡.
  • 整合这些任务可以实现更广泛的化学勘探和对关键子结构的集中优化.

研究的目的:

  • 引入LigUnity,通过在共享空间中嵌入连接体和口袋来实现统一的亲和力预测的基础模型.
  • 为了能够同时进行粗粒度 (支架歧视) 和细粒度 (药物排名) 的亲和力预测.
  • 通过各种药物发现基准来证明LigUnity的有效性和多功能性.

主要方法:

  • 开发LigUnity,这是一个基础模型,集成了连接体和蛋白质口袋表示.
  • 使用支架歧视来进行活性/无活性分类和药对口袋特异性连接物偏好的药排名.
  • 在六个设置中对八个基准进行验证,包括虚拟选和命中到的优化场景.

主要成果:

  • 在虚拟查方面,LigUnity显著优于现有的24种方法 (>50%的改进),并可对新目标进行强有力的概括.
  • 在各种数据分割策略中实现热到优化的最先进性能.
  • 与自由能量扰动方法相比,证明了成本效益,并在TYK2连接体发现的积极学习框架中成功应用.

结论:

  • LigUnity将自己确立为一种用于亲和力预测的多功能基础模型.
  • 在整个药物发现管道中提供广泛的应用,从选到优化.
  • 代表了计算药物设计的重大进步,提高了效率和准确性.