Structure-activity studies of musk odorants using pattern recognition: bicyclo- and tricyclo-benzenoids
- 1 January 1986
- journal article
- research article
- Published by Oxford University Press (OUP) in Chemical Senses
- Vol. 11 (1) , 145-156
- https://doi.org/10.1093/chemse/11.1.145
Abstract
The relationships between molecular structure and the musk odor quality were investigated using pattern recognition techniques. A set of 148 bicyclo- and tricyclo-benzenoid compounds (67 musks, 81 nonmusks) have been studied. A discriminant function developed from a set of 14 molecular structure descriptors correctly assigned every compound of the training set into its respective category. This discriminant has also been validated using an external prediction set of 16 compounds.This publication has 3 references indexed in Scilit:
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- Computer-Assisted Computation of Partition Coefficients from Molecular Structures Using Fragment ConstantsJournal of Chemical Information and Computer Sciences, 1979
- Extraction of important molecular features of musk compounds using pattern recognition techniquesJournal of Agricultural and Food Chemistry, 1977