一种基于神经网络的新近邻方法,用于从化学结构中预测药物功能
Pranab Das1, Dilwar Hussain Mazumder2
1Department of Computer Science & Engineering, National Institute of Technology Nagaland, Kumar Bhaskar Varma Sanskrit and Ancient Studies University, Chumukedima, Dimapur, 797103, Nagaland, India.
European journal of pharmacology
|February 13, 2025
概括
这项研究引入了一种新的多标签卷积神经网络和近邻 (MLCNN-NN) 模型,用于从化学结构准确地预测药物功能,改善药物发现并减少失败.
科学领域:
- 计算化学是一种计算化学.
- 生物信息学是一种生物信息学.
- 药物发现 药物发现
背景情况:
- 准确的药物功能预测对于药物发现,设计和开发至关重要.
- 误导药物功能有助于不良反应和发育失败.
- 计算方法可以在临床试验期间增强药物功能识别.
研究的目的:
- 提出一种基于神经网络的新近邻近方法,用于从化学二维结构中预测药物功能.
- 引入多标签卷积神经网络和近邻 (MLCNN-NN) 方法.
主要方法:
- 使用多标签卷积神经网络和近邻 (MLCNN-NN) 方法.
- 借助了这样的假设:类似的分子结构与类似的药物功能相关,同时发生的功能具有结构相似性.
- 在具有已知功能的药物分子的基准数据集上对模型进行了评估.
主要成果:
- 在药物功能的预测中,MLCNN-NN模型实现了98.10%的高精度.
- 超越了包括ResNet50,DenseNet201,MobileNetv2,Inceptionv3,VGG19和图形卷积网络 (GCN) 在内的已建立的模型.
- 在识别和可视化同时出现的药物功能方面表现出有效性,检测率为84.02%.
结论:
- 对于药物功能的预测,MLCNN-NN模型非常有效.
- 基于多标签神经网络的近邻方法显示了促进药物发现,设计和开发的巨大潜力.
相关概念视频
01:28Structure-Activity Relationships and Drug Design
491
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...
491
01:26Drug Discovery: Overview
7.4K
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...
7.4K
02:04Protein-protein Interfaces
12.4K
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...
12.4K
02:26Protein 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
02:40Ligand 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
01:49Conserved Binding Sites
4.1K
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...
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...
4.1K