Automated compound verification using 2D-NMR HSQC data in an open-access environment

作者：Keyes Philip^*; Hernandez Gonzalo; Cianchetta Giovanni; Robinson James; Lefebvre Brent

来源：Magnetic Resonance in Chemistry, 2009, 47(1): 38-52.

DOI：10.1002/mrc.2347

• NMR
• open access
• (1)H NMR
• (13)C NMR
• HSQC
• prediction
• auto verification
• compound registration
• validation
• automated assignment

Since the introduction of NMR prediction software, medicinal chemists have imagined submitting their compounds to corporate compound registration systems that would ultimately display a simplified pass/fail result. We initially implemented such a system based on HPLC and liquid chromatography mass spectrometry (LCMS) data that is embedded within our industry standard sample submission and registration process. By using gradient-heteronuclear single quantum coherence (HSQC) experiments, we have extended this concept to NMR data through a comparison of experimentally acquired data against predicted (1)H and (13)C NMR data. Integration of our compound registration system with our analytical instruments now provides our chemists unattended and automated NMR verification for collections of submitted compounds. The benefits achieved from automated processing and interpretation of results produced enhanced confidence in our compound library and released the chemists from the tedium of manipulating large amounts of data. This allows scientists to focus more of their attention to the drug discovery process.

• 出版日期2009-1