Quality assurance in compound management

With this new approach NMR can be used for direct hit validation and can improve the quality of small molecule screening depositories. Using our modern automation techniques one can acquire quantitative NMR spectra of 5µl of a 10mM solution in non deuterated DMSO within two minutes. Quality assurance in compound management by NMR addresses the following major issues:

Purity control:
It must be assured that the compound is pure and not a mixture that might contain side products which might lead to false positives.

Identity control:
The identity of the compounds must be assured in order to define a lead structure from a screening hit.

Concentration determination:
It is important to know the concentration of the screening solution since high throughput screening (HTS) is based on affinity tests, where the accurate knowledge of the concentration is crucial for reliable ID50 affinity values.