ACD/Labs Automated Structure Verification for NMR is featured in an American Laboratory series of articles.
Authored by Philip Keyes, Michael Messinger, Gonzalo Hernandez.
The pharmaceutical industry has always relied on testing and evaluating novel compounds in a wide range of chemical space to feed its pipelines. Physical properties and the ability of the compound to hit its intended target are crucial in determining the success of a medicinal chemistry campaign. The chemist’s interpretation of the structure/activity relationship (SAR) of candidate molecules is at the very core of lead optimization and successful nomination of a specific compound as a clinical candidate. Nothing, then, can be more confounding or wasteful than counterintuitive or misleading structure/activity relationships that can derail or misguide the efforts of a team while selecting the next compounds to make for testing.
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The pharmaceutical industry depends on testing and evaluation of novel compounds in a wide range of chemical space to feed its pipelines.
Part 2 will cover the financial aspects of employing a systems approach to detect and report potential structural errors going into these libraries and whether
their installation and implementation can be justified. Of particular focus are compounds synthesized for hit-to-lead optimization with target purity requirements
set to 95% (and therefore more amenable to automated NMR analysis and interpretation).
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