A new insight on the quantum quantitative structure‐properties relationships

AbstractThe theoretical basis of quantum Quantitative Structure‐Properties Relationship (QSPR) is analyzed. After setting up a QQSPR operator structure, the first order fundamental QQSPR equation, which turns to be a linear system, is deduced. Some QQSPR algorithms are described afterwards: they are based on the approximate resolution fundamental QQSPR equation. To show the practical computational use of the theory, the definition of a simple QQSPR predictive model is also developed. Finally an application example is given, based on the Cramer steroid set. The new procedures can be easily extended to classical QSPR problems. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008