Structure-Mutagenicity Study of 12 Trimethylimidazopyridine Isomers Using Orbital Energies and “Spectrum-like Representation” As Descriptors

The set of 12 trimethylimidazopyridine isomers with mutagenic potency toward two strains of Salmonella was treated in this study. Ten isomers with known mutagenic properties were taken to build the models. Fifteen molecular orbital energies, or a “spectrum-like” representation of 3D structures, were taken as descriptors. As modeling techniques the multiple linear regression and the counter propagation neural network were applied. Models were tested with the recall ability test and the leave-one-out cross-validation tests. For two isomers, which have not been synthesized yet, we report predicted values for both mutagenic potencies obtained with different models. The best models were found when unoccupied molecular orbital energies are among the descriptors.