This is the final, representative spectroscopic signature of the chemical and magnetic environment of the atom, and it provides detailed atomic resolution information about the molecular structure [76,77,78,79]. A wealth of information can be derived from the NMR signal made up components such as the chemical shift position, signal linewidth, and observed couplings/multiplet structure. The signal contains precise details about the chemical environment of the involved and interacting spins in the structure of the molecule, dynamics of the spins in various timescales, conformational exchange, etc. [80,81,82]. Any change in the environment of the associated spin can be observed. These changes include molecular binding, interactions, and/or exchange between different conformations [20,83,84,85]. Thus, NMR has been used to study a wide range of functional molecules such as natural products [86,87,88], saccharides [89,90], metabolites [91,92], DNA [93,94], and proteins [95], and its use as an analytical tool in drug design research has increased immensely in recent years (see Figure 1).