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Fundamentals of Molecular Similarity pp 187–320Cite as

Quantum Molecular Similarity: Theory and Applications to the Evaluation of Molecular Properties, Biological Activities and Toxicity

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Part of the book series: Mathematical and Computational Chemistry ((MACC))

Abstract

In this chapter we present an updated revision of the mathematical interpretation leading to further development of the theory and practice associated with quantum similarity measures (QSM) [1–40]. The role of QSM can be resumed on their ability to be the vehicle producing discrete ndimensional mathematical representations of molecular structures. This property transforms QSM into a general source of unbiased molecular descriptors. QSM descriptors are general indeed, because of their quantum chemical origin: They can be computed, in principle, for any quantum system or any molecular structure possessing arbitrary geometrical conformation or state. Moreover, QSM descriptors are unbiased, because their values are not chosen by a priori designs: They are built up as a consequence of the theoretical quantum framework results and only depend on the nature and topological characteristics of the studied molecular set.

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  1. Institut de Química Computacional, Universitat de Girona, 17071, Girona, Catalonia, Spain

    Ramon Carbó-Dorca, Lluís Amat, Emili Besalú, Xavier Gironés & David Robert

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  1. Ramon Carbó-Dorca
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  2. Lluís Amat
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    Ramon Carbó-Dorca  & Xavier Gironés  & 

  2. University of Saskatchewan, Saskatoon, Saskatchewan, Canada

    Paul G. Mezey

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Carbó-Dorca, R., Amat, L., Besalú, E., Gironés, X., Robert, D. (2001). Quantum Molecular Similarity: Theory and Applications to the Evaluation of Molecular Properties, Biological Activities and Toxicity. In: Carbó-Dorca, R., Gironés, X., Mezey, P.G. (eds) Fundamentals of Molecular Similarity. Mathematical and Computational Chemistry. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-3273-3_12

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