QUANTUM MOLECULAR SIMILARITY MEASURES (QMSM) AS A NATURAL WAY LEADINGTOWARDS A THEORETICAL FOUNDATION OF QUANTITATIVE STRUCTURE-PROPERTIESRELATIONSHIPS (QSPR)
R. Carbo et al., QUANTUM MOLECULAR SIMILARITY MEASURES (QMSM) AS A NATURAL WAY LEADINGTOWARDS A THEORETICAL FOUNDATION OF QUANTITATIVE STRUCTURE-PROPERTIESRELATIONSHIPS (QSPR), Journal of mathematical chemistry, 18(2-4), 1995, pp. 237-246
Quantum molecular similarity measures (QMSM) are succinctly described
and justified as a tool to obtain ordered patterns within a given set
of molecular electronic structures. The nature of QMSM appears also to
establish the way leading towards a discrete representation of a give
n electronic structure, when using a quantum mechanical framework, in
the form of some n-dimensional column vector. As a consequence, quanti
tative structure-properties relationships (QSPR) can be considered, in
general, to be coincident with a procedure to obtain the discrete app
roximate representation vector elements of some unknown operator whose
expectation values can be associated with a chosen observed experimen
tal property value.