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

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

Research output: Contribution to journalArticle

20 Citations (Scopus)

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

Fingerprint

Opiate Alkaloids
Quantitative Structure-Activity Relationship
Enkephalins
Bioactivity
Molecular Structure
Molecular structure
substrate
Substrates
structure-activity relationship
rate
biological activity

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry
  • Environmental Chemistry
  • Spectroscopy

Cite this

A graph-theoretic approach to quantitative structure-activity/reactivity studies. / Wilkins, Charles L.; Randić, Milan; Schuster, Sheldon M.; Markin, Rodney Smith; Steiner, Steven; Dorgan, Lonnie.

In: Analytica Chimica Acta, Vol. 133, No. 4, 01.11.1981, p. 637-645.

Research output: Contribution to journalArticle

Wilkins, Charles L. ; Randić, Milan ; Schuster, Sheldon M. ; Markin, Rodney Smith ; Steiner, Steven ; Dorgan, Lonnie. / A graph-theoretic approach to quantitative structure-activity/reactivity studies. In: Analytica Chimica Acta. 1981 ; Vol. 133, No. 4. pp. 637-645.
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