COMPARATIVE STRUCTURE-PROPERTY STUDIES - THE CONNECTIVITY BASIS-ALPHA

Citation
M. Randic et N. Trinajstic, COMPARATIVE STRUCTURE-PROPERTY STUDIES - THE CONNECTIVITY BASIS-ALPHA, Journal of molecular structure. Theochem, 103(3), 1993, pp. 209-221
Citations number
64
Categorie Soggetti
Chemistry Physical
ISSN journal
01661280
Volume
103
Issue
3
Year of publication
1993
Pages
209 - 221
Database
ISI
SICI code
0166-1280(1993)103:3<209:CSS-TC>2.0.ZU;2-3
Abstract
After a brief discussion of several common misconceptions concerning s tructure-property and structure-activity relationships and a brief rev iew of recent advances in structure-property studies using multiple re gression analysis, we outline the main goals of an approach to structu re-property correlations based on the use of fixed basis descriptors. The approach uses the same set of molecular descriptors for diverse mo lecular properties. In this introductory report we select as a standar d basis the molecular connectivity indices and illustrate the multiple regression correlations with octane boiling points and heats of forma tion.