Nuclear magnetic spectroscopy is a very important and useful tool insuring effective development of new drugs. There are many techniques of analysis of synthetic and natural substances containing a hetarene moiety with significant activity, which became a target molecule for new ‘drug-like’ compounds. To better understand of rationalized drug design the importance of some NMR methods and processes playing an essential role in modern pharmacy (i.e. CADD, in silico prediction, molecular modelling, NMR spectra prediction) were emphasized and their main types and examples of their utilization in the modern pharmaceutical analysis of drugs were reviewed as well.