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相关概念视频

Protein-protein Interfaces02:04

Protein-protein Interfaces

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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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Protein Networks02:26

Protein Networks

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An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
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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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Protein Complexes with Interchangeable Parts01:57

Protein Complexes with Interchangeable Parts

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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...
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Protein-Protein Interfaces02:04

Protein-Protein Interfaces

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Physiological Pharmacokinetic Models: Assumption with Protein Binding01:13

Physiological Pharmacokinetic Models: Assumption with Protein Binding

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Physiological models with protein binding in pharmacokinetics offer a sophisticated approach to understanding drug disposition. These models consider drug-protein interactions, enabling them to effectively predict drug concentrations in different organs and tissues. This precision aids in accurate drug dosing, providing a significant advantage over conventional models. A key process within these models is equilibration, which ensures that drug concentrations achieve a steady state within the...
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相关实验视频

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Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
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图形CPI:一种新的基于图形的计算模型,用于潜在的化合物-蛋白质相互作用.

Zhan-Heng Chen1, Bo-Wei Zhao2, Jian-Qiang Li3

  • 1Department of Clinical Anesthesiology, Faculty of Anesthesiology, Naval Medical University, Shanghai 200433, China.

Molecular therapy. Nucleic acids
|May 30, 2023
PubMed
概括

一个新的GraphCPIs模型准确地预测药物发现的化合物-蛋白相互作用 (CPI). 这种计算方法提高了预测的准确性,比现有方法更有效地识别潜在的与药物相关的蛋白质.

关键词:
MT: 生物信息学 生物信息学在XGBoost中使用.化合物 - 蛋白相互作用计算方法 计算方法图表 卷积网络 卷积网络图形表示表示图形表示.网络嵌入 网络嵌入

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科学领域:

  • 计算机化药物发现.
  • 生物信息学是一种生物信息学.
  • 化学信息学 化学信息学

背景情况:

  • 确定化合物-蛋白相互作用 (CPI) 对药物发现至关重要.
  • 传统的CPI预测方法面临挑战和局限性.
  • 计算机辅助方法可以快速识别高质量的CPI候选人.

研究的目的:

  • 提出一个新的计算模型,GraphCPIs,以提高CPI预测的准确性.
  • 利用基于图形的功能和机器学习来增强CPI识别.

主要方法:

  • 构建一个相邻的矩阵,表示药物和蛋白质实体.
  • 采用图形卷积网络和格雷雷普嵌入功能表示.
  • 使用一个极端梯度提升 (XGBoost) 分类器与堆叠的功能进行预测.

主要成果:

  • 图形CPI实现了平均预测准确率为90.09%.
  • 该模型表现出强的性能,平均AUC-ROC为0.9572和AUC-PR为0.9621.
  • 对比实验表明,GraphCPIs的性能优于最先进的方法.

结论:

  • 图形CPI模型显著提高了CPI预测的准确性.
  • 这种方法为发现新型药物相关蛋白质提供了有价值的工具.
  • 图形CPI提供了一个强大的计算策略,以加速药物发现管道.