Theory and applications of the integrated molecular transform and the normalized molecular moment structure descriptors: QSAR and QSPR paradigms

Abstract

AbstractThe chemical and mathematical rationalé in the development of the numerically unitary integrated molecular transform (FTm), its analogous electronic (FTe) and charge (FTc) transforms, and the normalized molecular moment (Mn), and its analogous electronic (Me) and charge (Mc) moment as molecular structure descriptors are presented. The reported application and utilization of these indices for predictive capability correlations of structure with physicochemical, pharmacological, and thermodynamic properties are reviewed. The further use of these descriptors in considerations of chemical similarity is noted, as is their capability for searching compound databases whose contents include the noted calculated indices. Their potential for characterizing peptides, proteins, and oligomers as well as their possible function in mathematical models is discussed. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001