QSPR/QSAR Studies of 2-Furylethylenes Using Bond-Level Quadratic Indices and Comparison with Other Computational Approaches

The recently introduced, non-stochastic and stochastic quadratic indices (Marrero-Ponce <em>et al. J. Comp. Aided Mol. Des.</em> 2006, 20, 685-701) were applied to QSAR/QSPR studies of heteroatomic molecules. These novel bond-based molecular descriptors (MDs) were used for the prediction of the partition coefficient (log P), and the antibacterial activity of 34 derivatives of 2-furylethylenes. Two statistically significant QSPR models using non-stochastic and stochastic bond-based quadratic indices were obtained (R<sup>2</sup> = 0.971, s = 0.137 and R<sup>2</sup> = 0.986, s = 0.096). These models showed good stability to data variation in leave-one-out (L…