Notes on quantitative structure-properties relationships (QSPR) Part 2: The role of the number of atoms as a molecular descriptor

Abstract:

A previous analysis performed, in our laboratory about the polynomial dependency of the atomic quantum self-similarity measures on the atomic number, together with recent publications on quantitative structure-properties relationships (QSPR), based on the number of molecular atoms, published by various authors, have driven us to show here that a simplified form, of the fundamental, quantum QSPR (QQSPR) equation, permits to theoretically demonstrate the important, but obvious, role of the number of atoms in a molecule, as a possible molecular descriptor. A discussion of the practical use of the number of atoms in QSPR is also given at the end, which also contains a discussion on the role of Ockham's razor in descriptor simplification choices. © 2009 Wiley Periodicals, Inc.

Año de publicación:

2009

Keywords:

• Number of atoms as molecular descriptor
• Ockham's razor principle
• QQSPR
• Quantum Similarity
• Quantum self-similarity measures

Fuente:

scopus