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Quantum objects, density functions and molecular quantum similarity measures

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Molecular Quantum Similarity in QSAR and Drug Design

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 73))

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Abstract

In this chapter, the elementary basis of Quantum Similarity framework is presented in an elementary way. Here, by defining in a rigorous way the concept of quantum object, the quantum mechanical concept of Quantum Similarity is described. This leads to a discussion about the role of density functions in the chemical description of molecular structures. Some definitions -tagged, Boolean and functional tagged sets, as well as vector semispaces- are previously introduced, in order to produce the adequate formalism from where Quantum Similarity can be easily deduced and after this computational algorithms can be developed.

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Authors and Affiliations

  1. Institute of Computational Chemistry, Campus Montilivi, University of Girona, 1071, Girona, Spain

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

Authors
  1. Ramon Carbó-Dorca
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  2. David Robert
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  3. Lluís Amat
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  4. Xavier Gironés
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  5. Emili Besalú
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Carbó-Dorca, R., Robert, D., Amat, L., Gironés, X., Besalú, E. (2000). Quantum objects, density functions and molecular quantum similarity measures. In: Molecular Quantum Similarity in QSAR and Drug Design. Lecture Notes in Chemistry, vol 73. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-57273-9_2

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  • DOI: https://doi.org/10.1007/978-3-642-57273-9_2

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-67581-5

  • Online ISBN: 978-3-642-57273-9

  • eBook Packages: Springer Book Archive

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