MLCNNF:一个多标签卷积神经网络框架,用于从化学结构预测不良的COVID药物反应.
IEEE transactions on computational biology and bioinformatics
|August 14, 2025
概括
预测COVID药物不良反应 (ACDR) 是至关重要的. 这项研究引入了一种新的框架,使用二维化学结构准确预测不良药物反应,优于现有方法.
科学领域:
- 药物发现和开发 药物发现和开发
- 计算化学计算化学
- 人工智能在医学中的应用
背景情况:
- 对于COVID-19的有限有效治疗方法需要仔细的药物开发.
- 不良的COVID药物反应 (ACDR) 带来了重大风险,在临床试验中往往没有被发现.
- 预测药物不良反应的现有方法依赖于调查,生物因素或文本数据,使化学结构分析未被探索.
研究的目的:
- 研究使用二维化学药物结构来预测COVID药物不良反应 (ACDR) 的潜力.
- 开发和验证一个新的计算框架,用于ACDR的多标签预测.
- 对已建立的转移学习模型进行评估,以评估拟议方法的有效性.
主要方法:
- 开发了一个多标签卷积神经网络框架 (MLCNNF),利用图像增强.
- 化学二维药物结构使用RGB颜色通道来表示.
- 采用Convolution2D和MaxPooling2D层进行特征提取,并通过留出一项的交叉验证进行验证.
主要成果:
- MLCNNF模型实现了99.40 ± 0.0344%的高准确率.
- 与多个转移学习模型相比,拟议的框架表现优越,包括DenseNet201,VGG19,ResNet50等.
- 直接从化学二维结构中预测ACDR的结果被证明是有效的.
结论:
- 2D化学药物结构包含了对COVID药物不良反应 (ACDR) 的预测信息.
- MLCNNF框架为在药物开发初期识别潜在的ACDR提供了一个有希望和准确的方法.
- 这种方法可以帮助选择更安全的候选药物用于COVID-19治疗.
相关概念视频
Pharmacovigilance
993
Post-marketing surveillance is a critical component of pharmaceutical regulation, often uncovering unanticipated adverse drug reactions (ADRs) once a drug is widely used over an extended period.
This process, termed pharmacovigilance, aims to detect, evaluate, and minimize harmful effects related to medication use. The data collection for pharmacovigilance depends on spontaneous reporting systems, where healthcare professionals or patients voluntarily report suspected ADRs.
In some cases, there...
This process, termed pharmacovigilance, aims to detect, evaluate, and minimize harmful effects related to medication use. The data collection for pharmacovigilance depends on spontaneous reporting systems, where healthcare professionals or patients voluntarily report suspected ADRs.
In some cases, there...
993
Structure-Activity Relationships and Drug Design
1.0K
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...
1.0K
Allergic Drug Reactions
979
Allergic reactions related to drugs are hypersensitivity responses driven by the immune system and bear no connection to the drug's therapeutic action. While drugs in isolation do not trigger an immune response, they can interact with endogenous proteins to form antigens. These antigens stimulate lymphocytes to produce antibodies. IgE-type antibodies attach themselves to mast cells. Upon subsequent exposure to the same stimulus, the antigen-antibody interaction is initiated, unleashing...
979
Drug-Receptor Interactions
6.0K
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....
6.0K
Drug Discovery: Overview
8.7K
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...
8.7K
Drug-Receptor Interaction: Antagonist
3.4K
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...
3.4K


