Topological index

For topological indices in mathematics, see Atiyah–Singer index theorem.

In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index, also known as a connectivity index, is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound.[1] Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure.[2]

  1. ^ Hendrik Timmerman; Todeschini, Roberto; Viviana Consonni; Raimund Mannhold; Hugo Kubinyi (2002). Handbook of Molecular Descriptors. Weinheim: Wiley-VCH. ISBN 3-527-29913-0.
  2. ^ Hall, Lowell H.; Kier, Lemont B. (1976). Molecular connectivity in chemistry and drug research. Boston: Academic Press. ISBN 0-12-406560-0.