Physical Sciences and Mathematics Commons^™

A Graph Theoretic Study Of The Similarity Of Discrete Structures, Heather D. Gavlas

Dissertations

A basic problem in drug design consists of finding a compound that satisfies a spectrum of biological and chemical properties. Although drug design problems are central to pharmaceutical research, statisticians have yet to become involved in this area as these problems are viewed statistically as optimization problems. Before statistical optimization procedures can be defined on these spaces whose points are structures and not vectors, very basic mathematical notions of distance must be defined. Graphs have been used as mathematical models to represent the bonding arrangements of molecules for quite some time. In fact, if some of the methodology used by …