October 3, 2007, ACD/Labs RTP Seminar 2007, Research Triangle Park, NC

Automated Structure Verification from a Pharmaceutical Company Perspective

Randy Rutkowske, GlaxoSmithKline

Abstract

In the pharmaceutical industry we spend a fair amount of time confirming the structure of known chemical entities. ACD/Labs offers a tool that promises to take some of the burden out of the task. Use of the software, as well as practical experience and results, will be presented. One dimensional proton and 2D DEPT-HSQC spectra were acquired on a set of 30 commercially available compounds. The data was analyzed using pairs of correct and incorrect structures to determine the robustness and ability to discern key changes in chemistry.

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