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

The Eclectic NMR: High-Throughput Support of Interdisciplinary Services

Anthony Macherone, ASDI Group of Companies

Abstract

NMR is truly a versatile tool in today's pharmaceutical industry. With the ability to perform simple proton 1-D assays, more complex 2-D studies, SAR by NMR, and relatively new efforts in fragment-based lead generation, NMR is an eclectic tool that supports discovery, development, and production. Sample types amenable to NMR include small molecules, natural products, native proteins and protein-ligand complexes, and many isotopes that can be used in these investigations. Our analytical lab provides walk up support for a synthetic chemistry team, support for directed parallel synthesis, quality control analysis of our own commercial libraries, high-throughput quality assessment of large pharma collections, and high-throughput analysis of non-trace pure compounds or compounds purified by preparative LC-MS. The basic instruments in the lab are LC-MS/MS, GC-MS/MS, NMR, and mass directed preparative purification. To best utilize these instruments, a system of a priori screening was developed. The creation of this tool was facilitated by the ability to capitalize on new analytical technologies and the ability to design a limited number of analytical methods amenable to a broad range of chemotypes. At its essence, a priori screening is a system of virtual software filters that allow the assignment of a suitable analytical method for a compound in the absence of empirical data. Through this process more than 1000 compounds are directed to analysis by NMR weekly. To aid in the data interpretation, two software packages are utilized: 1) ACD/1D NMR Assistant and 2) ACD/1D NMR Manager. It is the auto-verification process and interpretive assistance facilitated by the ACD/Labs software that permits the expected throughput of greater than 1000 analysis each week with corresponding data management, report generation, and archival. Herein we will examine the application of these software packages in an interdisciplinary environment that includes chemistry, biology, and ADME, and how their implementation improves the overall accuracy of the data and productivity of the lab in general.

Download the presentation in Adobe Acrobat format (206 Kb PDF file).

Relevant Products: ACD/1D NMR Expert, ACD/2D NMR Expert, ACD/1D NMR Processor, ACD/HNMR Predictor

Relevant Solution: ChemAnalytics, High-Throughput Screening, Medicinal Chemistry, NMR Laboratory, Validation