对于可编程,并行和DNA编码的图书馆合成,索醇和酸之间具有高度选择性和AI可预测的Se-N交换化学反应
Wei Zhou1, Yan Wang2, Shuning Zhang3
1Zhejiang Key Laboratory of Green Manufacturing Technology for Chemical Drugs, College of Pharmaceutical Science & Green Pharmaceutical Collaborative Innovation Center of Yangtze River Delta Region, Zhejiang University of Technology Hangzhou 310014 China ansu@zjut.edu.cn houwei@zjut.edu.cn.
Chemical science
|November 13, 2025
概括
一个新的白银催化反应使多功能-交换能够合成功能分子. 这种高效的方法与各种化学结构兼容,促进药物发现和材料科学应用.
科学领域:
- 有机化学 有机化学
- 药用化学 医学化学
- 材料科学 材料科学 材料科学
背景情况:
- 开发多功能化学反应对于功能分子的高效合成至关重要.
- 实现可编程合成的多直角反应性仍然是一个重大挑战.
研究的目的:
- 开发一种新的,多直角的C(sp2) -Se键形成反应.
- 为了证明其在各种合成应用和药物发现中的实用性.
主要方法:
- 素和酸之间的Ag (i) -催化选择性 (ii) -交换.
- 后期功能化,改,DNA编码库合成,以及用于产量预测的机器学习.
主要成果:
- 在温和条件下进行模块化,高产反应 (485例中95%的产量>70%).
- 在合成藻化物,修改和创建DNA编码图书馆方面的成功应用.
- 识别SA-16作为一种强大的CAXII抑制剂 (IC50 = 72nM) 和开发一个预测机器学习模型 (SeNEx-ML).
结论:
- 开发的C(sp2) -Se键形成反应为获取含化合物提供了一个强大而通用的工具.
- 这种化学结构使可编程合成,药物发现和材料科学进步成为可能.
- 机器学习的整合有助于反应优化和预测.
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