A new insight on the quantum quantitative structure-properties relationships

The 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. (c) 2008 Wiley Periodicals, Inc.