Structure Verification in Drug Development

Structure verification in drug development is where chemists routinely synthesise huge numbers of different compounds on the basis of parallel synthesis and combinatorial chemistry, which must be verified. Confirming chemical identity and molecular formulae information helps identify possible impurities, typically undertaken by a screening approach to obtain rough estimates which highlight purity levels or incorrect identity. This is different from structure elucidation which is the process of determining the chemical structure of the compound.

Complete molecular confidence (CMC) is a concept for a fully-integrated NMR/LC-MS based solution optimally complemented by X-ray spectroscopy, supporting molecular formulae determination and automated structure verification for small molecules and natural products. This is of particular benefit to synthetic chemists who are constantly seeking ways to simplify how they work. Doing so can allow them to maximise their ability to innovate, whether through designing new compounds, identifying reaction pathways, optimising reaction conditions, or synthesising compounds.

CMC assists the analysis of data combined from the information-rich spectroscopic techniques and will output the molecular profile in the form of a compact report delivering a probability for the verification of the proposed molecular structure as well as approximate purity information and quantity of the sample. CMC-assist offers a streamlined way to move from acquired data to spectrum analysis to structure verification, giving the chemist a clear set of stop/go checkpoints based on a spectra’s consistency or inconsistency with a given structure.

NMR software technology offers flexible fully automated structure verification conducted at measurement time connecting instrument and analysis seamlessly.

The software will decide on-the-fly if further experiments, such as solvent suppression and 2D experiments, can significantly improve the verification confidence, a particular benefit to both NMR experts who have a comprehensive understanding of molecular structures as well as to non-experts who simply want to obtain structure verifications based on minimal input.