A graph-theoretic approach to quantitative structure-activity/reactivity studies

Charles L. Wilkins, Milan Randić, Sheldon M. Schuster, Rodney S. Markin, Steven Steiner, Lonnie Dorgan

Research output: Contribution to journalArticle

20 Scopus citations

Abstract

Characterization of molecular species based on the use of suitable graph invariants (graph paths, in particular) can provide a quantitative means of encoding structure; the technique is complementary to commoner approaches to studies of quantitative structure- activity relationships. Graph path encoding is here applied to quantitative studies of relationships between molecular structures and biological activity; the examples are the rates of various substrate reactions with hexoldnase, and the potential opiate-like activity of enkephalin analogs.

Original languageEnglish (US)
Pages (from-to)637-645
Number of pages9
JournalAnalytica Chimica Acta
Volume133
Issue number4
DOIs
StatePublished - Nov 1 1981

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ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry
  • Environmental Chemistry
  • Spectroscopy

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