ProT-VAE:用于功能性蛋白质设计的蛋白质转换器变异自动编码器
Emre Sevgen1, Joshua Moller1, Adrian Lange1
1Evozyne, Inc., Chicago, IL 60614.
概括
我们开发了蛋白质转换器变异自编码器 (ProT-VAE),用于数据驱动的蛋白质设计. 这种模型加速了对具有增强功能的合成蛋白质的发现,包括用于工业应用的具有改善催化活性和热稳定性的酶.
科学领域:
- 生物技术是生物技术.
- 计算生物学 计算生物学
- 蛋白质工程是指蛋白质工程.
背景情况:
- 深度生成模型擅长预测蛋白质序列功能关系.
- 设计具有新型功能的人造蛋白质需要先进的计算工具.
研究的目的:
- 介绍蛋白质转换器变异自编码器 (ProT-VAE) 用于数据驱动的蛋白质设计.
- 利用变化自编码器和基于变压器的模型来改进蛋白质序列设计.
- 验证ProT-VAE在功能预测和设计中的性能.
主要方法:
- 通过使用NVIDIA的BioNeMo框架实现了ProT-VAE.
- 潜伏嵌入的组合变化自编码器与变压器模型进行特色化.
- 通过追溯功能预测和前功能设计验证了模型.
主要成果:
- 鉴定了一种具有2.5倍野生类型催化活性的氨酸氧酶.
- 设计了一种具有+61°C化温度升高的玛碳酸无水酶.
- 在碳捕获的工业相关条件下证明了酶活性.
结论:
- ProT-VAE是一种准确,快速和可转移的蛋白质设计模型.
- 该模型可以发现具有工程功能的合成蛋白质.
- ProT-VAE作为一个强大的平台,用于机器学习引导的定向进化.
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