Recognition of Largest Common Structural Fragment among a Variety of Chemical Structures

Abstract

A computer program, called MAXFIT, has been developed for the automated recognition of the largest common substructure among a diverse set of chemical structures. This approach is based on a substructure search technique. Five different search levels which were defined with weighted graph representation of the chemical structures are available in the search. The search level can be specified interactively. Applications to structure-activity problems, including sweetners and opiates are presented to illustrate the abilities of the program.