QUANTUM MOLECULAR SIMILARITY MEASURES (QMSM) AS A NATURAL WAY LEADINGTOWARDS A THEORETICAL FOUNDATION OF QUANTITATIVE STRUCTURE-PROPERTIESRELATIONSHIPS (QSPR)

Citation
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
Citations number
64
Categorie Soggetti
Chemistry,Mathematics
ISSN journal
02599791
Volume
18
Issue
2-4
Year of publication
1995
Pages
237 - 246
Database
ISI
SICI code
0259-9791(1995)18:2-4<237:QMSM(A>2.0.ZU;2-#
Abstract
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.