Dissimilarity Measures: Introducing a Novel Methodology

Abstract

In recent years the concept of similarity has been mathematically transformed into a practical tool for compound comparison. The consequent development of many methods for similarity calculation have permitted the application of the correlated similarity measures to many chemical fields [28]. Successively, because of the challenging task posed by the combinatorial generation of large databases of compounds researchers became interested in the development of methodologies to select subsets of diverse compounds from those databases. In this perspective, many systems for diversity evaluation have been developed and applied mainly to databases analysis [9131 Nevertheless, the relatively recent introduction of the dissimilarity use in compound comparison still permits the addition of new methodologies.