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热稳定性预测由实验和理论层面的协同深度学习为纳米体提供动力
Jun Mao1, Yuanpeng Song1, Ming Kong1
1College of Chemistry, Sichuan University, Chengdu 610064, China.
ACS applied materials & interfaces
|January 21, 2026
概括
我们开发了一种双级深度学习策略,以预测纳米体的热稳定性,克服数据稀缺性. 这种方法增强了纳米体查的实际应用.
科学领域:
- 生物技术是生物技术.
- 计算生物学 计算生物学
- 结构生物学 结构生物学
背景情况:
- 纳米体是有价值的生物识别工具,但它们的实际用途受热稳定性限制.
- 实验性确定纳米体的热稳定性是昂贵的和低通量.
- 有限的实验数据阻碍了用于预测热稳定的机器学习应用.
研究的目的:
- 开发一种可靠和高通量方法来预测纳米体的热稳定性.
- 为了应对机器学习模型中有限的实验数据的挑战.
- 创建一个协同的深度学习策略,以提高预测准确度.
主要方法:
- 一个双重规模的协同深度学习策略,整合了两个模型:NBsTem_Tm (根据实验融化温度数据进行训练) 和NBsTem_Q (使用分子动力学模拟的理论指标).
- 在联合深度学习架构中利用抗体语言模型在多个层面上学习特征嵌入.
- 开发了一种强大的选标准 (Tm>65°C和Qclass IV) 用于识别高度热稳定的纳米体.
主要成果:
- 在外部测试组中,NBsTem_Tm模型在外部测试组中获得了0.83的皮尔森值,超过了现有的模型.
- NBsTem_Q模型的准确度为0.84,显示了可应用的潜力.
- 这些模型成功地预测了缺乏残留物的纳米体的热稳定性,并在INDI数据库中确定了约12%的热稳定性纳米体.
结论:
- 拟议的双级深度学习框架有效地预测了纳米体的热稳定性,减轻了数据稀缺问题.
- 开发的NBsTem网络服务器为高通量纳米体查提供了一个用户友好的平台.
- 这一策略通过有效识别热稳定候选物来显著推进纳米体设计和开发.
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