Extremal problems for topological indices in combinatorial chemistry

J Comput Biol. 2005 Sep;12(7):1004-13. doi: 10.1089/cmb.2005.12.1004.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Combinatorial Chemistry Techniques* / methods
  • Combinatorial Chemistry Techniques* / statistics & numerical data
  • Computational Biology* / methods
  • Computational Biology* / statistics & numerical data
  • Computer Graphics* / statistics & numerical data
  • Computer Simulation / statistics & numerical data
  • Drug Design
  • Models, Statistical