Similarity Searching in Databases of Three-Dimensional Chemical Structures

Abstract

The measurement of similarity between pairs of chemical substances plays an increasingly important part in chemical research. This paper starts by providing a brief overview of the methods that have been developed over the last few years for similarity searching and clustering in databases of two-dimensional chemical structures. It then goes on to provide a more detailed account of current research into methods for similarity searching in databases of three-dimensional chemical structures, with particular reference to the work being carried out on the atom-mapping method for similarity searching.