双模特功能融合神经网络集成绑定站点信息用于药物标亲和力预测
Haohuai He1,2, Guanxing Chen1,2, Zhenchao Tang1,2
1State Key Laboratory of Chemical Oncogenomics, Key Laboratory of Chemical Genomics, School of Chemical Biology and Biotechnology, Peking University Shenzhen Graduate School, Shenzhen, 518055, China.
这项研究介绍了DMFF-DTA,这是一种用于预测药物标结合亲缘关系的新型双模态神经网络. 该模型通过精确整合药物和蛋白质特征来增强药物发现,优于现有方法.
科学领域:
- 计算机化药物发现.
- 生物信息学是一种生物信息学.
- 在药理学中的机器学习.
背景情况:
- 预测药物标结合亲缘关系对于有效的药物发现至关重要.
- 目前的方法在准确建模小分子和大型蛋白质标之间的复杂相互作用方面面临挑战.
- 整合多样化的分子信息仍然是一个关键障碍.
研究的目的:
- 开发一个可靠和可解释的双模态神经网络模型,用于药物向亲和力 (DTA) 预测.
- 通过整合序列和图形结构信息来提高DTA预测的准确性和概括性.
- 为了证明该模型在药物重新利用中的实际实用性.
主要方法:
- 开发了DMFF-DTA,这是一个双模态神经网络,集成药物和蛋白质序列和图形信息.
- 引入了一个具有约束力的以网站为中心的图形构建方法,用于增强的交互建模.
- 通过全面的实验和可解释性分析验证了模型.
主要成果:
- 在药物标亲和力预测方面,DMFF-DTA显著超过了最先进的方法.
- 在未见药物和目标的预测准确度上取得了超过8%的改进,显示出强大的概括性.
- 模型解释性分析证实了预测的相互作用的生物学相关性.
结论:
- DMFF-DTA提供了一种可解释和强大的方法,用于整合多视图药物和蛋白质特征.
- 该模型通过提高亲和预测的准确性和可靠性来推进计算药物发现.
- 在胰腺癌药物重定位方面展示了实际应用,突出了其实际价值.
更多相关视频
10:21Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
Published on: February 23, 2024
08:31Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
Published on: December 1, 2020
相关概念视频
Ligand Binding Sites
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...
Conserved Binding Sites
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
Ligand Binding and Linkage
The Two-State Receptor Model
The binding affinity of a drug determines its interaction with...
Drug-Receptor Bonds
In...
Drug-Receptor Interactions
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....
