BiRNN-DDI:一种基于双向循环神经网络和Graph2Seq表示的药物相互作用事件类型预测模型
GuiShen Wang1, Hui Feng1, Chen Cao2
1School of Computer Science and Engineering, Changchun University of Technology, Changchun, China.
概括
这项研究介绍了BiRNN-DDI,这是一种用于预测药物相互作用 (DDI) 事件类型的新型模型. BiRNN-DDI通过整合结构和上下文药物信息,准确地识别潜在的DDI,提高药物安全.
科学领域:
- 药理学 药理学是指药理学的学科.
- 计算生物学 计算生物学
- 人工智能的人工智能
背景情况:
- 药物相互作用 (DDI) 具有重大风险,需要准确预测相互作用类型.
- 识别特定的DDI事件类型对于理解药物不良反应和优化药物组合至关重要.
研究的目的:
- 开发和评估一种新的双向循环神经网络模型 (BiRNN-DDI),用于预测药物相互作用事件类型.
- 同时利用结构和上下文信息来提高DDI预测的准确性.
主要方法:
- 构建药物特征图表以捕捉药物之间的结构关系.
- 将药物图形转换为序列,并使用双通道双向循环神经网络 (BiRNN) 架构进行上下文表示.
- 对已建立的DDI事件类型基准的最新模型进行BiRNN-DDI评估.
主要成果:
- BiRNN-DDI在多个指标上表现出卓越的表现,包括精度,AUPR,AUC,F1得分,精度和回忆.
- 与现有方法相比,该模型在小型和大型数据集上实现了更高的性能.
- BiRNN-DDI表现出更有效的参数空间,表明药物表示的有效学习.
结论:
- BiRNN-DDI提供了一种强大而有效的方法来预测药物相互作用事件类型.
- 该模型能够整合结构和上下文信息,从而提高对潜在药物不良事件的预测能力.
- 这项研究有助于通过先进的计算方法提高药物安全性和疗效.
相关概念视频
Drug-Receptor Interactions
5.1K
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....
5.1K
The Two-State Receptor Model
1.9K
The two-state receptor model explains a drug's interaction with receptors, such as G protein-coupled receptors and ligand-gated ion channels, to induce or inhibit a biological response. When no natural ligands are present, a receptor exists in an equilibrium of inactive (Ri) and active (Ra) conformations. The inactive form does not produce a response, while the active form generates a basal effect known as constitutive activity.
The binding affinity of a drug determines its interaction with...
The binding affinity of a drug determines its interaction with...
1.9K
Drug-Receptor Interaction: Antagonist
2.9K
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...
2.9K
Model Approaches for Pharmacokinetic Data: Distributed Parameter Models
66
Pharmacokinetic models are mathematical constructs that represent and predict the time course of drug concentrations in the body, providing meaningful pharmacokinetic parameters. These models are categorized into compartment, physiological, and distributed parameter models.
The distributed parameter models are specifically designed to account for variations and differences in some drug classes. This model is particularly useful for assessing regional concentrations of anticancer or...
The distributed parameter models are specifically designed to account for variations and differences in some drug classes. This model is particularly useful for assessing regional concentrations of anticancer or...
66
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


