NASNet-DTI:使用异质图和节点适应的准确药物向相互作用预测
1College of Computer Science and Software Engineering, Shenzhen University, No. 3688 Nanhai Avenue, Nanshan District, Shenzhen, Guangdong, 518060, China.
Briefings in bioinformatics
|July 16, 2025
概括
纳斯网-DTI通过使用新型图形神经网络方法准确预测药物向相互作用 (DTI) 来改善药物发现. 这种方法克服了现有模型的局限性,考虑了关系特征,并减轻了过度平滑,以提高预测准确度.
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
- 生物信息学是一种生物信息学.
背景情况:
- 药物向相互作用 (DTI) 对药物开发至关重要,但实验预测是缓慢的,资源密集的.
- 目前用于DTI预测的深度学习方法经常忽视关系特征,并且在图形神经网络 (GNN) 中遭受过度平滑.
研究的目的:
- 开发一个先进的框架,NASNet-DTI,用于准确和高效地预测药物向相互作用.
- 解决现有的DTI预测方法的局限性,特别是忽视关系特征和GNN中的过度平滑问题.
主要方法:
- NASNet-DTI使用图形卷积网络 (GCNs) 来分别提取药物和目标的特征.
- 它构建了代表药物和目标的异质网络,具有多种关系类型 (药物-药物,目标-目标,药物-目标).
- 一个节点适应性学习策略动态确定每个节点的最佳聚合深度,减轻过度平滑.
主要成果:
- 与多个数据集的现有方法相比,NASNet-DTI表现出明显优异的性能.
- 节点适应性学习策略有效地缓解了GNN固有的过度平滑问题.
- 该框架成功地整合了内在和关系特征,以改进DTI预测.
结论:
- 纳斯网-DTI提供了一种强大而有效的方法来预测药物向相互作用,推动药物发现和开发.
- 提出的节点适应性学习策略为基于GNN的DTI预测中的过度平滑挑战提供了强大的解决方案.
- 这一框架有很大的潜力,可以加速新型治疗剂的识别.
相关概念视频
02:26Protein Networks
4.1K
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,...
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,...
4.1K
02:04Protein-protein Interfaces
13.4K
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...
13.4K
01:30Quantitative Aspects of Drug-Receptor Interaction
1.2K
The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower...
1.2K
01:28Structure-Activity Relationships and Drug Design
1.1K
Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
1.1K
01:26Drug Discovery: Overview
8.8K
Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
8.8K
02:40Ligand Binding Sites
13.3K
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...
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...
13.3K