Fuzzy molecular fragments in drug research

Pharmaceutical research, chemistry and biochemistry suffer from a special handicap — researchers are unable to see individual molecules directly. Current advanced experimental techniques can generate, at best, only blurry pictures of molecules. However, using a new ‘computational microscope’ method of quantum chemical, ab initio molecular imaging, based on an ‘additive fuzzy electron density fragment principle’ and a molecular electron density ‘Lego’ assembler density construction method, realistic detailed images of molecules can be generated. The authors describe how this method can be applied to both small and large molecules and indicate the features of the technique that are relevant to the process of drug discovery.