通过基于元学习的图形转换器探索冷启动场景上的药物向相互作用预测
Chengxin He1, Zhenjiang Zhao2, Xinye Wang2
1School of Computer Science, Sichuan University, Chengdu 610065, China; College of Biomedical Engineering, Sichuan University, Chengdu 610065, China.
Methods (San Diego, Calif.)
|November 16, 2024
概括
这项研究介绍了MGDTI,一种新的元学习图形转换器,用于解决药物向相互作用预测中的冷启动问题. MGDTI有效地预测了新药和目标的相互作用,但数据有限.
科学领域:
- 计算生物学是一种计算生物学.
- 药理学 药理学是指药理学的学科.
- 人工智能在药物发现中的作用
背景情况:
- 药物向相互作用 (DTI) 的预测对于药物发现至关重要.
- 现有的计算方法由于依赖于先前的交互数据,因此与冷启动问题作斗争.
- 新药物或数据有限的目标对当前的DTI预测模型构成重大挑战.
研究的目的:
- 解决药物向相互作用预测中的冷启动问题.
- 开发一种能够预测新型药物和目标DTI的计算方法.
- 提高DTI预测模型的适应性,以应对缺乏交互信息的场景.
主要方法:
- 拟议的MGDTI (基于元学习的图形变换器用于药物向相互作用预测).
- 利用药物-药物和目标-目标相似性来增强有限的相互作用数据.
- 雇员的超级学习,以适应冷启动任务.
- 利用杆图形变压器捕获远程依赖关系并防止过度平滑.
主要成果:
- 在冷启动场景下,MGDTI在DTI预测方面表现出有效性.
- 该方法成功地利用相似性信息减轻了相互作用数据的稀缺性.
- 超学习使MGDTI能够适应新的药物和目标,而没有先前的相互作用.
结论:
- 在DTI预测中,MGDTI为冷启动问题提供了一个有希望的解决方案.
- 整合元学习和图形变压器可以提高新型实体的预测准确性.
- 这种方法通过在数据稀缺的环境中实现预测,推进了计算药物发现.
相关概念视频
Protein-protein Interfaces
12.5K
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...
12.5K
Ligand Binding Sites
12.7K
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...
12.7K
Protein Networks
3.9K
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,...
3.9K
Drug Discovery: Overview
7.5K
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...
7.5K
Structure-Activity Relationships and Drug Design
597
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...
597


