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SynVerse:一个模块化框架,用于构建和评估基于深度学习的药物协同效应预测模型.
Nure Tasnina1, Maryam Haghani1, T M Murali1
1Department of Computer Science, Virginia Tech, Blacksburg, VA 24060, United States.
Briefings in bioinformatics
|December 31, 2025
概括
深度学习 (DL) 模型难以预测癌症治疗的协同药物组合,表现不佳的概括性. 目前的计算预测器需要在临床使用中进行显著改进.
科学领域:
- 计算生物学是一种计算生物学.
- 药理学 药理学是指药理学的学科.
- 医学中的人工智能
背景情况:
- 协同作用的药物组合对于癌症治疗至关重要,但实验性查是昂贵的.
- 深度学习 (DL) 提供了一种计算方法来预测药物协同作用,但面临着数据泄露和有限验证等挑战.
- 现有的DL模型往往缺乏对其通用性和影响其性能的因素的严格评估.
研究的目的:
- 开发和评估SynVerse,这是一个全面的框架,用于评估DL模型在预测药物对协同作用中的概括性.
- 进行系统的废弃研究,以了解不同特征和模型组件的贡献.
- 确定当前DL方法的局限性,并指导未来开发可靠的计算药物协同效应预测.
主要方法:
- 开发了SynVerse,这是一个具有四个数据分割策略的框架,用于评估DL模型的概括性.
- 实施了三项废除研究:基于模块的,特征混合的,以及基于网络的新方法.
- 通过使用八种药物/细胞系特征,五种预处理技术和两种编码器评估了16种DL模型.
主要成果:
- 没有一个评估的DL模型超过了使用一次热编码的基线.
- 生物相关的药物/细胞系特征和药物相互作用并没有显著改善预测性能.
- 所有模型都表现出较差的概括能力,当应用到未见的药物和细胞系时.
结论:
- 目前用于预测药物协同作用的DL模型缺乏稳定性和通用性.
- SynVerse强调了计算药物协同效应预测方法中的关键缺陷.
- 为了使这些预测因素可靠地融入实验和临床癌症治疗策略中,需要取得重大进展.
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