相关实验视频
Updated: Jun 13, 2025

12:08
Diagonal Method to Measure Synergy Among Any Number of Drugs
Published on: June 21, 2018
18.5K
MMFA-DTA:多式特征注意力融合网络用于药物-标亲和力预测,用于对抗SARS-CoV-2的药物重用
Guanxing Chen1, Haohuai He1, Qiujie Lv2
1Artificial Intelligence Medical Research Center, School of Intelligent Systems Engineering, Shenzhen Campus of Sun Yat-sen University, Shenzhen, Guangdong 518107, China.
Journal of chemical theory and computation
|September 13, 2024
概括
一个新的深度学习框架,MMFA-DTA,快速选现有药物针对SARS-CoV-2目标的抗病毒潜力. 乙酸被确定为一个有前途的化合物,展示了AI在加速新兴传染病药物发现方面的力量.
科学领域:
- 计算化学和药理学计算化学和药理学
- 人工智能在药物发现中的作用
- 传染病研究传染病研究.
背景情况:
- 新出现的传染病对全球健康构成威胁,需要快速开发抗病毒药物.
- SARS-CoV-2 的RNA依赖性RNA聚合酶 (RdRp) 和主要蛋白酶 (Mpro) 是COVID-19治疗的关键标.
- 传统药物的研发速度太慢,无法应对疫情.
研究的目的:
- 开发一个通用的多式联网深度学习框架 (MMFA-DTA) 快速药物重新利用.
- 提高对抗病毒药物候选物的虚拟查效率.
- 为了识别针对关键SARS-CoV-2目标的潜在化合物.
主要方法:
- 从小分子和蛋白质中提取图形拓和序列特征.
- 用注意力机制来实现动态的多式联运融合.
- 在药物向亲和力预测数据集上评估MMFA-DTA的性能 (戴维斯,KIBA).
- 微调模型与COVID-19生物活性数据.
- 选FDA批准的药物库并执行分子动力学模拟.
主要成果:
- 与基线方法相比,MMFA-DTA表现出优异的药物向 afinity 预测.
- 该框架有效地整合了异质信息,以改善代表性学习.
- 乙酸被确定为潜在的化合物,针对RdRp和Mpro.
- 分子动力学模拟证实了乙烯酸的结合稳定性和亲和力.
结论:
- 深度学习和药物重定向策略显著加速抗病毒药物发现.
- 该MMFA-DTA框架为未来的公共卫生威胁提供了一个快速和可泛化的计算方法.
- 人工智能驱动的药物发现对于应对新型传染病的准备至关重要.
相关概念视频
Structure-Activity Relationships and Drug Design
677
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...
677
Targets for Drug Action: Overview
6.1K
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...
6.1K
Drug Discovery: Overview
7.6K
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...
7.6K
Drug-Receptor Interaction: Agonist
2.4K
Agonists are drugs that interact with specific receptors in the body to produce a biological response. When an agonist binds to a receptor, it activates or enhances the receptor's function, leading to physiological effects. The interaction between agonist drugs and receptors is crucial for their therapeutic action in various medical treatments.
Agonists can bind to receptors in different ways. Some agonists bind directly to the receptor's active site, mimicking the endogenous...
Agonists can bind to receptors in different ways. Some agonists bind directly to the receptor's active site, mimicking the endogenous...
2.4K
Drug-Receptor Interaction: Antagonist
2.8K
An antagonist is a drug that binds strongly to a receptor without activating it. An antagonist prevents other molecules, such as neurotransmitters or hormones, from binding to the receptor and triggering a cellular response. Such interaction effectively hinders the normal physiological processes mediated by the receptor, resulting in various pharmacological effects depending on the specific receptor targeted.
Antagonists can be classified as competitive or noncompetitive based on their...
Antagonists can be classified as competitive or noncompetitive based on their...
2.8K
Combined Effects of Drugs: Synergism
3.8K
Synergism is a useful mechanism where combining two or more drugs is more effective than each constituent used alone. Such combinations are also called supra-additive interactions. The drugs collectively enhance the final therapeutic effect by acting on different targets. Another advantage is that the low dose of each constituent drug is sufficient to achieve the desired effect. This helps reduce the duration of therapy and lower the adverse effects of these drugs.
Such synergistic combinations...
Such synergistic combinations...
3.8K

