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Related presentations, posters, and scientific talks from this event have been posted here for your reference. Please click the associated link to download.
|Automated Structure Verification (ASV) in Compound Management||Hans de Bie; David Snyderman; Patrick Wheeler||Download Poster|
With a view to more streamlined operations, many companies continue to search for ways to remove workflow bottlenecks. ACD/Labs provides a number of solutions to aid
these efforts, and will be showcasing various automated structure verification solutions at this event. These include ACD/Spectrus Processor
for synthetic chemists, ACD/NMR Expert for analytical chemists, and a fully automated solution for handling NMR at an enterprise level.
Automated Structure Verification in Compound Management?
Authors: Hans de Bie, David Snyderman, and Patrick Wheeler
Date: Tuesday, February 7, 2012
Time: 1:00–3:00 PM
Track Title: Track 3 - High Throughput Technologies
Poster Sequence #: TP118
Abstract: View Abstract
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 compoundís 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.