Poster Schedule
Ensuring the Quality of Registered Compounds in a Drug Discovery Environment—A Multidisciplinary Approach
Poster Number: 701
Date: June 30–July 1, 2011
Time: 1:15 PM
Authors: David Snyderman, Colin Read, Tara Sinclair (ACD/Labs), and Liam Robinson (Seven Scent)
Abstract: View Abstract
A custom designed system of tools has been constructed to provide automated structure confirmation during the compound submission,
supervisor verification, and registration phases of the drug discovery process. While LC/MS and HPLC verifications are essential components of the verification, NMR
data provides an orthogonal result, and has proven more challenging to automate. By analyzing the Hydrogen–Carbon NMR correlation experiment—the 2D-HSQC—
through a comparison to predicted data and proposed structural assignments, a result can be derived indicating the likelihood that the proposed structure is consistent with
the data. By using a multidisciplinary analytical approach combining NMR, LC/MS, and HPLC data, the analytical department has helped to systematically identify problems with
submitted compounds, allow for corrections, and enhance the overall quality of the compound submission process. The automated verification process has become a valued asset
that helps maintain the quality of our drug discovery efforts.
