March 9, 2008, ACD/Labs NMR Software Symposium (ENC), Pacific Grove, CA

HT-QNMR—High-Throughput NMR Sample Quantification

Claude Jones, Pfizer

Abstract

Often a very large number of samples need analysis in the early stages of drug discovery. NMR spectroscopy can play a role in meeting this need if it is structured for high-throughput and integrated into the overall workflow from synthesis to bioassay. This talk will focus on ways for High-Throughput NMR (HT-NMR) to contribute to a Quality Control (QC) system for samples of newly synthesized compounds headed for initial biological screens (e.g., enzyme inhibition). The aspect of particular emphasis will be verifying concentration as part of the overall HT-NMR QC workflow. Adapting HT-NMR for collection of spectra suitable for quantitation will be discussed, as well as the more challenging need to automatically analyze such spectra for the determination of concentration. Software based on ACD/Labs macros and ChemBasic scripts which embodies a particular approach to automated analysis of NMR spectra for quantitation is being developed for this purpose, and the current state of that effort will be presented.

Relevant Products: ACD/1D NMR Manager

Relevant Solution: High-Throughput Screening, NMR Laboratory