Maximum topological distances based indices as molecular descriptors for QSPR: 2 - application to aromatic hydrocarbons

Eduardo A. Castro, Matías Tueros, A. A. Toropov

Research output: Contribution to journalArticle

Abstract

Several standard topological indices based upon two different distance matrix definitions are employed to analyze their use to predict normal boiling points of a representative set of aromatic hydrocarbons. The two different manners to apply regression analysis in QSPR are: to consider comprehensive correlations including a very large number of structures, inserting those with quite diverse structural and chemical features; and to take into account only smaller groups of structurally related compounds. The detour matrix D represents a convenient topological device to be employed in the QSAR/QSPR analysis and it constitutes a valuable molecular descriptors which verily adds to the known set of topological matrices.

Original languageEnglish
Pages (from-to)571-576
Number of pages6
JournalComputers and Chemistry
Volume24
Issue number5
DOIs
Publication statusPublished - Jul 2000

ASJC Scopus subject areas

  • Biotechnology
  • Chemical Engineering(all)
  • Applied Microbiology and Biotechnology

Fingerprint Dive into the research topics of 'Maximum topological distances based indices as molecular descriptors for QSPR: 2 - application to aromatic hydrocarbons'. Together they form a unique fingerprint.

  • Cite this