简单的用户友好的反应格式
David F Nippa1,2, Alex T Müller1, Kenneth Atz1
1Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070, Basel, Switzerland.
Molecular informatics
|January 23, 2025
概括
我们开发了简单的用户友好反应格式 (SURF),以标准化化学反应数据. 这种格式使反应数据可用于机器学习,改善合成规划和加速药物发现.
科学领域:
- 化学 化学 化学
- 数据科学数据科学数据科学
- 计算化学计算化学
背景情况:
- 化学合成的机器学习需要可访问的,结构化的反应数据.
- 现有的反应数据库往往缺乏关键的反应条件细节.
- 需要支持可查找,可访问,可互操作和可重复使用 (FAIR) 原则的数据格式.
研究的目的:
- 引入简单的用户友好反应格式 (SURF) 以标准化化学反应数据.
- 启用机器可读和人类可读的反应条件的文档.
- 促进数据共享和集成到机器学习工作流程中.
主要方法:
- 开发了一个结构化表格格式 (SURF),需要基本的电子表格知识.
- 为人机可读性和互操作性而设计的SURF.
- 证明了SURF与现有数据倡议 (例如ORD,UDM) 的兼容性.
主要成果:
- SURF提供了一种标准化,用户友好的方法来记录化学反应.
- SURF可以将数据无集成到机器学习管道中.
- 对于化学合成信息,SURF促进了FAIR数据原则.
结论:
- SURF标准化了反应数据,提高了其可用于计算化学和机器学习的可访问性.
- 这种格式使数据共享民主化,并加速化学合成过程.
- SURF补充了现有的努力,促进在化学中更广泛地采用FAIR数据.
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