Characterization of Molecular Structures Using Topological Indices

Abstract

The characterization of molecular structure using structural invariants has increased greatly over the last ten years. Specifically, topological indices have become more widely used in the quantification of molecular structure for use in quantitative structure-activity relationship studies, chemical documentation, and molecular similarity studies. The basis, calculation, and utility of topological indices has been examined, with an eye to the specific advantages and problems in their use. In addition, variable clustering and principal component analysis are examinee as two potential solutions to the problem of index intercorrelation.

Key Words:

• Topological indices
• molecular structure
• graph theory
• graph invariant
• variable clustering
• principal component analysis