Representing Chemical Structures in Databases for Drug Design

Representing Chemical Structures in Databases for Drug Design 

JOHN M. BARNARD, PETER W. KENNY AND PAUL N. WALLACE S 

Two important characteristics of a chemical structure representation are the extent to which it provides an unambiguous representation of the structure i.e. whether or not the representation corresponds to a single chemical entity), and whether or not it is a unique, or canonical , representation of the structure i.e. if there is only one correct representation of this type for a particular chemical entity). The question of unambiguity depends on the definition of a 

Computer representations of chemical structures have evolved over several decades, and continue to do so as new and possibly, though not necessarily, improved formats achieve popularity or market penetration. There are a number of general discussions on chemical structure representations, both in textbooks and in review articles . This section attempts to provide an up-to-date summary of those currently considered most important, in an historical context. 

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