Automated Structure Verification

ACD/Labs Automated Structure Verification for NMR is featured in an American Laboratory series of articles.

Authored by Philip Keyes, Michael Messinger, Gonzalo Hernandez.

Automated Structure Verification by NMR, Part 1: Lead Optimization Support in Drug Discovery

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 chemistís 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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Automated Structure Verification by NMR, Part 2: Return on Investment

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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