A new insight on the quantum quantitative structure-properties relationships

Abstract:

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 pbkp_redictive 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.

Año de publicación:

2008

Keywords:

• quantum QSPR
• Cramer steroids
• Fundamental QQSPR equation
• QQSPR operators
• Quantum Similarity
• QQSPR algorithms

Fuente:

scopus