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  • Book
  • © 2000

Molecular Quantum Similarity in QSAR and Drug Design

Authors:

  1. Ramon Carbó-Dorca

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

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  2. David Robert

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

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  3. Lluís Amat

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

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  4. Xavier Gironés

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

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  5. Emili Besalú

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

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

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Table of contents (7 chapters)

  1. Front Matter

    Pages I-XII
    PDF

  2. Introduction

    • Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 1-5

  3. Quantum objects, density functions and molecular quantum similarity measures

    • Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 6-25

  4. Application of Quantum Similarity to QSAR

    • Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 26-38

  5. Full molecular quantum similarity matrices as QSAR descriptors

    • Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 39-66

  6. Quantum self-similarity measures as QSAR descriptors

    • Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 67-83

  7. Electron-electron repulsion energy as a QSAR descriptor

    • Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 84-95

  8. Quantum Similarity extensions to non-molecular systems: Nuclear Quantum Similarity

    • Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú
    Pages 96-108

  9. Back Matter

    Pages 109-126
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About this book

The authors introduce the concept of Molecular Quantum Similarity, developed in their laboratory, in a didactic form. The basis of the concept combines quantum theoretical calculations with molecular structure and properties even for large molecules. They give definitions and procedures to compute similarities molecules and provide graphical tools for visualization of sets of molecules as n-dimensional point charts.
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Keywords

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Authors and Affiliations

  • Institute of Computational Chemistry, Campus Montilivi, University of Girona, Girona, Spain

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

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Bibliographic Information

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Buy it now

eBook USD 39.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book USD 54.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Other ways to access

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