QSAR of α-campholenic derivatives with sandalwood odor, and molecular design

Abstract

Quantitative structure–activity relationship (QSAR) studies have been carried out in a series of α-campholenic derivatives with sandalwood odor based on quantum-chemical data derived by use of the Hartree–Fock (HF) method. To build QSAR models, a multiple linear regression method was used. The models obtained have good predictive ability and are of high statistical significance, with good correlation coefficients, and p values less than 0.05. The models contribute also to identification of important quantum-chemical aspects of the sandalwood odor. On the basis of the QSAR models built, several new sandalwood compounds were designed and the best candidate for experimental synthesis was suggested.