STUDY OF STRUCTURE-OLFACTIVE THRESHOLD CORRELATION IN PYRAZINE DERIVATIVES. QSAR MODELS

Abstract

QSAR models Structure–olfactive threshold relationships for 40 pyrazinederivatives . The electrostatic and geometrical descriptors were determined by ab initio HF/3-21G calculations using the Gaussian program.These parameters have been treated with a square principal component analysis (PCA), the method of multiple linear regression (MLR), progressive the method of multiple non-linear regression (RNLM) and partial regression (PLS). The predicted activities are in good agreement with the experimental results.  . Such models allow the identification of optimal structures corresponding to low olfactive thresholds for the subsets studied. Surprisingly, we find that the optimum structures are included in the set of 40 molecules. The efficiency of the models was supported by the cross-validation technique, where the correlation coefficients were found to be good with respect to the precision of the values of the olfactive thresholds.