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Electron-electron repulsion energy as a QSAR descriptor

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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 expectation value of the interelectronic repulsion energy operator, 〈Vee〉 is presented as a kind of QS-SM, which consequently can be used as a molecular descriptor in QSAR applications. The efficiency of this parameter in QSAR for different molecular sets will be here examined.

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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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© 2000 Springer-Verlag Berlin Heidelberg

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Carbó-Dorca, R., Robert, D., Amat, L., Gironés, X., Besalú, E. (2000). Electron-electron repulsion energy as a QSAR descriptor. 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_6

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  • DOI: https://doi.org/10.1007/978-3-642-57273-9_6

  • 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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