LDS-CNN:基于大规模药物查的药物向相互作用预测的深度学习框架
Yang Wang1, Zuxian Zhang2, Chenghong Piao3
1School of Computer Science and Technology, Guangdong University of Technology, Guangzhou, 510006 China.
Health information science and systems
|September 5, 2023
概括
这项研究引入了一种深度学习方法,用于预测药物向相互作用 (DTI),克服大规模多样化数据集的挑战. 大规模的药物标查卷积神经网络 (LDS-CNN) 准确地识别了潜在的药物标关系,降低了实验成本.
科学领域:
- 生物信息学是一种生物信息学.
- 计算生物学 计算生物学
- 药物发现 药物发现 药物发现
背景情况:
- 药物向相互作用 (DTI) 对于药物设计和理解复杂疾病至关重要.
- 当前的挑战包括大量的蛋白质数据,高的实验成本,以及处理多样化,不兼容的数据格式.
- 显著需要一个统一的模型来进行全面的DTI分析.
研究的目的:
- 提出一种通用和统一的方法来预测药物向相互作用.
- 解决在DTI研究中分析大规模和异质数据格式的困难.
- 开发一种可减少实验成本和时间的计算方法.
主要方法:
- 开发了一种新的深度学习模型,即大规模药物向查卷积神经网络 (LDS-CNN).
- LDS-CNN采用统一编码来整合和处理不同的数据格式.
- 该方法侧重于特征抽象和预测潜在的药物向相互作用.
主要成果:
- 在大型数据集 (898,412个相互作用,1683个化合物,14350个蛋白质) 上,LDS-CNN实现了高预测性能.
- 关键指标包括0.96的曲线下的面积 (AUC),0.95的精度回忆曲线下的面积 (AUPRC) 和90.13%的精度.
- 该模型证明了对大规模数据集和不同格式的数据的有效性.
结论:
- 拟议的LDS-CNN方法为大规模多格式DTI数据的统一编码提供了可行的解决方案.
- 它有效地从各种与药物相关的数据中抽象特征,减少实验成本和时间.
- 这项工作为将深度学习应用于DTI预测和识别复杂疾病的潜在候选药物提供了有价值的参考.
更多相关视频
07:40A Data Integration Workflow to Identify Drug Combinations Targeting Synthetic Lethal Interactions
Published on: May 27, 2021
4.2K
08:31Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
Published on: December 1, 2020
5.1K
相关概念视频
Drug Discovery: Overview
8.0K
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...
8.0K
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
Quantitative Aspects of Drug-Receptor Interaction
1.0K
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...
1.0K
Ligand Binding Sites
12.9K
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...
12.9K
Drug-Receptor Interactions
5.3K
Drug-receptor interaction describes the binding of receptors by drugs, but not all drug-receptor interactions result in activation and tissue response. For instance, the binding of agonists activates the receptor to generate a cellular reaction, while antagonists bind to receptors without causing their activation.
Several parameters, such as the drug's affinity for its receptor and its efficacy, which is its ability to activate the receptor, determine the drug's effect on the tissue....
Several parameters, such as the drug's affinity for its receptor and its efficacy, which is its ability to activate the receptor, determine the drug's effect on the tissue....
5.3K
Targets for Drug Action: Overview
6.4K
Drugs target macromolecules to modify ongoing cellular processes. Primary drug targets include receptors, ion channels, transporters, and enzymes.
Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
6.4K
