New Polynomial-Based Molecular Descriptors with Low Degeneracy
Open Access
- 30 July 2010
- journal article
- research article
- Published by Public Library of Science (PLoS) in PLOS ONE
- Vol. 5 (7), e11393
- https://doi.org/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.This publication has 33 references indexed in Scilit:
- Benchmark Data Set for in Silico Prediction of Ames MutagenicityJournal of Chemical Information and Modeling, 2009
- On Entropy-Based Molecular Descriptors: Statistical Analysis of Real and Synthetic Chemical StructuresJournal of Chemical Information and Modeling, 2009
- A benchmark data set for in silico prediction of ames mutagenicityChemistry Central Journal, 2009
- Structural information content of networks: Graph entropy based on local vertex functionalsComputational Biology and Chemistry, 2008
- A Probabilistic Approach to Classifying Metabolic StabilityJournal of Chemical Information and Modeling, 2008
- Algorithmic Computation of Knot Polynomials of Secondary Structure Elements of ProteinsJournal of Computational Biology, 2006
- QSPR Modeling: Graph Connectivity Indices versus Line Graph Connectivity IndicesJournal of Chemical Information and Computer Sciences, 2000
- The Discrimination Ability of Some Topological and Information Distance Indices for Graphs of Unbranched Hexagonal SystemsJournal of Chemical Information and Computer Sciences, 1996
- On the eigenvalues of treesPeriodica Mathematica Hungarica, 1973
- Structural Determination of Paraffin Boiling PointsJournal of the American Chemical Society, 1947