通过生成流程在离散空间中共同设计蛋白质序列和结构
Sen Yang1, Lingli Ju2, Peng Cheng1
1Bioinformatics Center of AMMS, Beijing, 100039, China.
Bioinformatics (Oxford, England)
|April 30, 2025
概括
CoFlow是一种新的离散模型,可实现关节蛋白序列和结构共设计. 这种生成方法显著提高了在各种蛋白质工程任务中设计的一致性和性能.
科学领域:
- 计算生物学 计算生物学
- 蛋白质工程是指蛋白质工程.
- 人工智能的人工智能
背景情况:
- 生成型模型显示出在新型蛋白质设计中的潜力.
- 现有的方法经常孤立序列或结构,限制设计优化.
- 关节蛋白序列和结构共同设计是一个尚未探索的领域.
研究的目的:
- 引入CoFlow,这是一个用于联合蛋白序列和结构共同设计的离散模型.
- 解决传统蛋白质设计方法的局限性.
- 为了促进对蛋白质序列结构景观的探索.
主要方法:
- CoFlow使用一个联合离散流程架构.
- 在离散空间中集成了一种多模态蛋白质蒙面语言模型,用于共同设计.
- 该模型处理 de novo 设计和具有约束的设计.
主要成果:
- 在多个指标上,CoFlow的性能优于现有的蛋白质设计方法.
- 在无条件生成中,其一致性大约是ESM3的八倍.
- 在有条件的任务中表现出竞争力的表现,如图案脚手架,蛋白质折叠和反向折叠.
结论:
- CoFlow代表了联合蛋白序列和结构共设计的重大进步.
- 模型整合序列和结构的能力提供了增强的设计能力.
- 在各种蛋白质工程应用中,CoFlow显示出了前景.
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