开放的反应数据库
Steven M Kearnes1, Michael R Maser2, Michael Wleklinski3
1Relay Therapeutics, Cambridge, Massachusetts 02139, United States.
Journal of the American Chemical Society
|November 2, 2021
概括
开放反应数据库 (ORD) 为化学反应数据提供了标准化结构,克服了机器学习应用的障碍. 这项开放的倡议旨在推进计算机辅助合成和反应预测.
科学领域:
- 化学学
- 数据科学
- 计算化学
背景情况:
- 化学反应数据通常是无结构的,
- 这种缺乏标准化阻碍了下游应用,特别是化学机器学习模型的训练.
- 现有的数据格式对获取和利用有价值的化学反应信息构成重大障碍.
研究的目的:
- 引入一个开放的反应数据库 (ORD),一个开放的模式和基础设施.
- 标准化有机反应数据的存储和共享.
- 通过可访问的数据来促进先进的计算化学应用.
主要方法:
- 开发了一种开放式访问方案来结构有机反应数据.
- 建立了化学反应的集中数据库.
- 在GitHub上公开提供方案,数据,支持代码和用户界面.
- 确保该方案支持各种实验技术,包括高吞吐量和流量化学.
主要成果:
- 开放反应数据库 (ORD) 的方案和基础设施现在已公开.
- 该ORD支持各种化学反应类型和实验设置.
- 已经建立了一个结构化有机反应数据的集中存储库.
- 公共可访问的代码和接口促进了数据的使用和贡献.
结论:
- 一个一致的数据表示和共享基础设施对于推进预测化学至关重要.
- 预计ORD将显著改善计算机辅助合成规划和反应预测.
- 这一举措旨在通过开放的数据访问来提高计算化学任务的技术水平.
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