M. Randic et N. Trinajstic, COMPARATIVE STRUCTURE-PROPERTY STUDIES - THE CONNECTIVITY BASIS-ALPHA, Journal of molecular structure. Theochem, 103(3), 1993, pp. 209-221
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.