Sept. 7, 2008, ACD/Labs NMR Software Symposium (SMASH) 2008, Santa Fe, NM, USA

Validating Compound Registrations with Automated NMR Verification in Open-Access: A Case Study of Over 1000 Data Sets

Phil Keyes, Lexicon Pharmaceuticals

Abstract

Integration of open-access NMR instrumentation with NMR prediction and assignment algorithms has resulted in a novel approach to medicinal chemistry compound verification without adding any additional work for chemists. With automated archival and parsing of analytical data, chemists need only register their compounds in the corporate compound registration system, typical in the pharmaceutical industry. Upon passing prerequisite HPLC and LCMS analyses, automated combined verification of Proton and HSQC NMR data triggers comparison of predicted to experimental data and produces a simple red, yellow, or green result. The resulting induced automated workflow enhances efficiency and quality as it provides the spectroscopist with a virtual assistant to identify compounds more likely to need further examination. Results of over 1000 compounds are described.

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Relevant Solution: NMR Laboratory