Extremal problems for topological indices in combinatorial chemistry.
Topological indices of molecular graphs are related to several physicochemical characteristics; recently, the inverse problem for some of these indices has been studied, and it has some applications in the design of combinatorial libraries for drug discovery. It is thus very natural to study also extremal problems for these indices, i.e., finding graphs having minimal or maximal index. In this paper, these questions will be discussed for three different indices, namely the sigma-index, the c-index and the Z-index, with emphasis on the sigma-index.
Tichy
Robert F
RF
Department of Mathematics, Graz University of Technology, Graz, Austria. tichy@tugraz.at
Wagner
Stephan
S
D020650:Combinatorial Chemistry Techniques / Q000379:methods / Q000706:statistics & numerical data; D019295:Computational Biology / Q000379:methods / Q000706:statistics & numerical data; D003196:Computer Graphics / Q000706:statistics & numerical data; D003198:Computer Simulation / Q000706:statistics & numerical data; D015195:Drug Design; D015233:Models, Statistical