New polynomial-based molecular descriptors with low degeneracy

PLoS One. 2010 Jul 30;5(7):e11393. doi: 10.1371/journal.pone.0011393.

Abstract

In this paper, we introduce a novel graph polynomial called the 'information polynomial' of a graph. This graph polynomial can be derived by using a probability distribution of the vertex set. By using the zeros of the obtained polynomial, we additionally define some novel spectral descriptors. Compared with those based on computing the ordinary characteristic polynomial of a graph, we perform a numerical study using real chemical databases. We obtain that the novel descriptors do have a high discrimination power.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Databases, Factual*
  • Models, Chemical
  • Models, Theoretical*
  • Numerical Analysis, Computer-Assisted