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相关概念视频

Protein Complex Assembly02:41

Protein Complex Assembly

16.7K
Proteins can form homomeric complexes with another unit of the same protein or heteromeric complexes with different types.  Most protein complexes self-assemble spontaneously via ordered pathways, while some proteins need assembly factors that guide their proper assembly. Despite the crowded intracellular environment, proteins usually interact with their correct partners and form functional complexes.
Many viruses self-assemble into a fully functional unit using the infected host cell to...
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Metal-Ligand Bonds02:51

Metal-Ligand Bonds

24.0K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
24.0K
Protein and Protein Structure02:15

Protein and Protein Structure

87.0K
Proteins are one of the most abundant organic molecules in living systems and have the most diverse range of functions of all macromolecules. Proteins may be structural, regulatory, contractile, or protective. They may serve in transport, storage, or membranes; or they may be toxins or enzymes. Their structures, like their functions, vary greatly. They are all, however, amino acid polymers arranged in a linear sequence.
A protein's shape is critical to its function. For example, an enzyme...
87.0K
Protein Complexes with Interchangeable Parts01:57

Protein Complexes with Interchangeable Parts

2.9K
Groups of proteins may form a complex where each protein in this complex has a different role in the overall execution of the complex’s function. Often some of the proteins in the complex can be replaced by a closely related variant to give a complex that contains many of the same components yet is functionally distinct.
The SCF ubiquitin ligase is a protein complex of five individual proteins. This complex attaches ubiquitin to other target proteins to mark them for degradation. In order...
2.9K
Ligand Binding and Linkage00:49

Ligand Binding and Linkage

5.5K
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...
5.5K
Structural Protein Function01:56

Structural Protein Function

29.8K
Structural proteins are a category of proteins responsible for functions ranging from cell shape and movement to providing support to major structures such as bones, cartilage, hair, and muscles. This group includes proteins such as collagen, actin, myosin, and keratin.
Collagen, the most abundant protein in mammals, is found throughout the body. In connective tissue, such as skin, ligaments, and tendons, it provides tensile strength and elasticity.  In bones and teeth, it mineralizes to...
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相关实验视频

Updated: Jan 22, 2026

A Protocol for Computer-Based Protein Structure and Function Prediction
16:41

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

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CompBind:复杂指导预训基于结构的无蛋白质-连接物亲和力预测.

Duoyun Yi1,2, Yanpeng Zhao3, Huiyan Xu1,2

  • 1Shanghai Key Laboratory of Power Station Automation Technology, School of Mechatronics Engineering and Automation, Shanghai University, Shanghai 200444, China.

Journal of chemical information and modeling
|January 21, 2026
PubMed
概括
此摘要是机器生成的。

CompBind仅使用序列来预测蛋白质-连接体结合亲和力,从而绕过了对3D结构的需求. 这种新的深度学习框架通过提高准确性来加速药物发现,特别是在具有挑战性的场景中.

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Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry
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Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry

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Protein Complex Affinity Capture from Cryomilled Mammalian Cells
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相关实验视频

Last Updated: Jan 22, 2026

A Protocol for Computer-Based Protein Structure and Function Prediction
16:41

A Protocol for Computer-Based Protein Structure and Function Prediction

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Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry
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Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry

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Protein Complex Affinity Capture from Cryomilled Mammalian Cells
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Protein Complex Affinity Capture from Cryomilled Mammalian Cells

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科学领域:

  • 计算生物学是一种计算生物学.
  • 药物发现 药物发现
  • 机器学习是机器学习.

背景情况:

  • 准确的蛋白质 - 配体结合亲和力预测对于药物发现至关重要.
  • 目前基于结构的深度学习方法受到实验复杂结构的稀缺性和成本的限制.

研究的目的:

  • 开发一种新的框架,CompBind,用于不需要3D结构输入的绑定亲和力预测.
  • 为了使准确的预测只使用蛋白质和连接体序列.

主要方法:

  • CompBind将双向交叉注意力与双重目标的预训练策略相结合.
  • 对比式学习强制执行单体和复合体之间的特征一致性.
  • 生成式学习为基于序列的推理重建交互特征.

主要成果:

  • CompBind在亲和力预测中优于非复杂的方法,并与复杂的方法竞争.
  • 该模型在冷启动和稀疏标签条件下表现出强的性能.
  • 在针对GPX4的药物重定向案例研究中,CompBind成功识别了已知的抑制剂.

结论:

  • CompBind为结合亲和力预测提供了一个可扩展和通用化的解决方案,将准确性与实验结构可用性脱.
  • 该框架加速了药物发现管道,并通过其注意力机制提高了模型的解释性.