Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002



New directions in chemical graph theory


Milan Randic


Department of Mathematics and Computer Science, Drake University, Des Moines, Iowa 50311, USA


National Institute of Chemistry, Hajdrihova 19, SI-Ljubljana, Slovenia




During the past 25 years Chemical Graph Theory made visible contributions to Chemistry, particularly in the area of structure-property-activity studies. Most of the applications were concerned with properties of molecules having between 10 and 100 atoms while usually samples had from a dozen to few hundreds of compounds at most. Recently the methodologies of Chemical Graph Theory have been applied to:

(1) Combinatorial Libraries,

(2) DNA primary sequences, and

(3) Proteomics maps.

I will present an overview of these new directions of Chemical Graph Theory which show beyond doubt exceptional usefulnes of various topological indices and other structural invariants for chemistry.