Jun 18, 2014 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group proudly presents its June monthly meeting at Rutgers CABM on Thursday, June 18, 2014. [ register ][raw]

This meeting is sponsored by  ACD Labs

Featured Presentation

 “Auto Structure Verification: Protecting against the Blowback of Compound Errors through Automated and Multi-Spectra Structure Verification“

Philip E. Keyes, Lexicon Pharmaceuticals

Abstract: As the pharmaceutical and materials research industries continue to rely on specialty and custom chemical manufacturers to supply chemical building blocks, fragment libraries and novel investigational compounds for screening, a growing body of evidence points to a systematic failure rate of materials supplied. In general, between 2% to 8% of milligram and gram scale quantities of specialty chemicals have been reported to be incorrect. Recently, the pharmaceutical industry has begun turning to a process called Auto Structure Verification (ASV) by NMR. Based on 1H and 13C NMR chemical shift prediction comparisons to experimental data and automated assignment of atoms to spectrum features, ASV aims to protect against the consequences of errors in supply chain ordered compounds and internal custom syntheses. ASV has the potential to identify nearly 70% – 80% of incorrect isomer structures that LCMS cannot. Recent high profile case studies, such as in C&E News, highlighting incorrectly synthesized Bosutinib sold by third party vendors (Bethany Halford , Bosutinib Buyer Beware, C&E News May 21, 2012, p34) for research benchmark purposes, demonstrate the vulnerability of our discovery programs to supply chain induced synthesis errors. ASV may be helpful in preventing future cases.