What is it about?
Quantitative Structure-Activity Relations (QSAR) pretend to find out a function which by means of some parameters. the molecular descriptors, one can evaluate a molecular property. In this paper, it is shown that one can obtain such a relationship from the point of view of quantum mechanics. This is the same as to construct a way to transform electronic density functions, representing a molecular structure, into a number attached to a molecular property. Collective molecular function structures, similar to statistical like parameters: variance, skewness, kurtosis,... are built up and it is shown that they not only can be used to ordering molecular sets but to evaluate the molecular properties. Such idea transforms QSPR into a universal, unbiased, non-parametric methodology: Quantum QSPR (QQSPR).
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Why is it important?
Despite QQSPR have been used for a long time, this study shows for the first time that a quantum mechanical way to calculate complicated molecular properties can be performed. The basis of such endeavor is quantum similarity, an also old idea issued in 1980. There was a difficult step for the application of quantum similarity to Quantum QSPR, the computation of difficult three and higher order density integrals. An algebraic shortcut has permitted the calculations inherent to QQSPR to be performed in computer time costs almost nil.
Perspectives
Application of the directives of this QQSPR study opens the way to obtain reliable and simple relations between molecular structure and complex properties. Refinement of the theoretical and computational background are the tasks which hopefully will be done in the near future.
Professor Ramon Carbó-Dorca
IQCC UdG
Read the Original
This page is a summary of: Toward an universal quantum QSPR operator, International Journal of Quantum Chemistry, February 2018, Wiley,
DOI: 10.1002/qua.25602.
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