基于GNN和CNN的小分子药物-miRNA关联的预测
Zheyu Niu1, Xin Gao1, Zhaozhi Xia1
1Department of Hepatobiliary Surgery, Shandong Provincial Hospital Affiliated to Shandong First Medical University, Jinan, China.
Frontiers in genetics
|June 16, 2023
概括
一个新的计算模型,GCNNMMA,使用图形神经网络和卷积神经网络来预测小分子和微RNA (miRNA) 之间的关联. 这种方法有助于通过更有效地分析药物-miRNA关系来识别疾病的潜在治疗点.
科学领域:
- 计算生物学是一种计算生物学.
- 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:
- 微RNAs (miRNAs) 是生物过程和疾病的关键调节者.
- 针对miRNA的小分子 (SMs) 对治疗至关重要.
- 对SM-miRNA关联的实验验证是昂贵和耗时的.
研究的目的:
- 开发一种高效的计算模型,用于预测新的小分子-miRNA关联.
- 为了利用集体学习与深度学习来提高预测准确性.
- 通过注意力机制来提高模型的解释性.
主要方法:
- 图形神经网络 (GNN) 的集成用于小分子结构分析.
- 卷积神经网络 (CNN) 用于miRNA序列学习的应用.
- 纳入神经注意力机制,以实现模型可解释性和特征权重.
主要成果:
- 与现有方法相比,拟议的GCNNMMA模型在交叉验证测试中表现出优异的性能.
- 一个案例研究确定了与五个miRNA相关的Fluorouracil,文献证实其在癌症中的治疗相关性.
- 该模型有效地预测了小分子和与疾病相关的miRNA之间的关系.
结论:
- GCNNMMA提供了一种有效的计算工具,用于发现SM-miRNA关联.
- 该模型通过了解药物-miRNA相互作用来帮助识别潜在的治疗策略.
- 这种方法通过减少实验负担来加速药物发现管道.
相关概念视频
02:26Protein Networks
4.0K
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,...
4.0K
01:22MicroRNAs
3.0K
MicroRNA (miRNA) are short, regulatory RNA transcribed from introns (non-coding regions of a gene) or intergenic regions (stretches of DNA present between genes). Several processing steps are required to form biologically active, mature miRNA. The initial transcript, called primary miRNA (pri-mRNA), base-pairs with itself, forming a stem-loop structure. Within the nucleus, an endonuclease enzyme, called Drosha, shortens the stem-loop structure into hairpin-shaped pre-miRNA. After the pre-miRNA...
3.0K