Automated Structure Confirmation by NMR Spectroscopy

通过核磁共振波谱自动确认结构

• 批准号: 6833218
• 负责人: David James Detlefsen
• 金额: $ 10.09万
• 依托单位: NOVATIA, LLC
• 依托单位国家: 美国
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-08-01 至 2005-01-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6833218
• 关键词: automated data processing; bioengineering /biomedical engineering; bioinformatics; chemical structure; computational biology; computer human interaction; computer program /software; computer simulation; computer system design /evaluation; high throughput technology; nuclear magnetic resonance spectroscopy; small molecule; structural biology; technology /technique development

DESCRIPTION (provided by applicant): Increasing the availability of NMR derived structural information can accelerate health sciences research. A new approach for Automated Structure Confirmation by NMR spectroscopy will be developed using a novel approach that intimately links NMR data acquisition and processing with prediction software. Phase I will include refinement and further integration of the already developed modules for structure characterization, structure prediction and user interaction. The goal of Phase I is to assemble these methodologies into an Automated Structure Confirmation application and test it on a group of representative compounds to demonstrate feasibility. Phase II will include additional refinement and functionality extensions, modifications to run on a wider range of NMR systems and field testing by potential end users.

描述（由申请人提供）：增加核磁共振衍生结构信息的可用性可以加速健康科学研究。将开发一种新的方法，通过NMR光谱进行自动结构确认，该方法将NMR数据采集和处理与预测软件紧密联系在一起。第一阶段将包括改进和进一步整合已经开发的结构表征、结构预测和用户交互模块。第一阶段的目标是将这些方法组装到自动结构确认应用程序中，并在一组代表性化合物上进行测试，以证明其可行性。第二阶段将包括进一步的改进和功能扩展，修改以在更广泛的NMR系统上运行，并由潜在的最终用户进行现场测试。