ABSTRACT
Within the SPECTRAL-SAR structure-activity correlation environment, the vectorial algebraic version of the consecrated QSAR analysis, the minimum spectral endpointconnected paths hierarchy is employed to provide the 3D molecular structure that closely resemble the maximum observed chemical-biological activity across a given series of compounds. The algebraic spectral proposition asserting that the algebraic correlation factors always lies above the dispersion based statistically one for the same series of predicted-observed data was here formulated and demonstrated. As practical illustration of the introduced 3D-SPECTRAL-SAR method the special case of protonpump inhibitors (PPIs), blocking the acid secretion from parietal cells in the stomach, here belonging to the 4-Indolyl, 2-guanidinothiazole class of derivatives, was exposed and the optimized-by-the-spectral mechanism molecular structure revealed.
