有机合成的数字化
1Princeton Catalysis Initiative, Princeton University, Princeton, NJ, USA. idavies@princeton.edu.
Nature
|June 14, 2019
概括
预测有机化学反应是一项挑战. 需要改进的方法和数据共享,以便在化学研究中有效地进行分子合成和创新.
科学领域:
- 有机化学
- 合成化学
- 计算化学
背景情况:
- 学术有机化学研究通常以假设为导向,缺乏对反应结果的预测能力.
- 目前的合成方法虽然很先进, 但难以预测单个化学反应的结果.
- 需要更好地预测"箭头以上"反应条件以指导合成策略.
研究的目的:
- 突出预测有机反应结果的挑战.
- 提倡在预测反应条件方面取得进展,以优化合成.
- 建议转向机器可读的数据格式和化学数据的协作框架.
主要方法:
- 这项研究是一项概念分析和建议.
- 它回顾了预测性有机合成目前的局限性.
- 它讨论了发展数据通信和共享实践的必要性.
主要成果:
- 预测有机反应的结果仍然是一个重大障碍.
- 加强对反应条件的预测对于智能合成决策至关重要.
- 目前的数据共享方法不足以加速创新.
结论:
- 预测"箭头以上"反应条件的显著改进是必要的.
- 转向机器可读格式和开放的协作框架至关重要.
- 建立一个具有标准化数据处理的"化学公共资源"将加速有机化学的创新.
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