SLAS: Society for Laboratory Automation & Screening

The compound libraries of pharmaceutical companies have often been referred to as the "crown jewels" or the "core of their intellectual property". However, despite the incredible value that has been attached to these libraries, the analytical efforts to verify the compound’s identity, have been under-emphasized. With the shift in many drug discovery laboratories from analytical service environments to open-access and walk-up environments, fewer compounds are going through expert analytical analysis before compound registration. Add to this compounds that can go through degradation or precipitation in-house, or compounds from libraries that are obtained from outside the organization prior to screening efforts, and the possibility for discrepancies is real.

At the same time, after years of research and testing, the latest advances in the computational science and automated structure verification using an array of instrumental analytical data make it possible to automate both processing and interpretation of analysis. This makes possible to quickly and reliably control the quality of the libraries, without burden on the analytical department.

This poster will investigate the advances in high-throughput analytical data collection, but most notably the performance of automated structure verification routines using both LC/UV/MS and NMR data in an unattended validation environment, as tested in the industry settings.