Lecture Notes in Chemistry

Molecular Quantum Similarity in QSAR and Drug Design

Authors: Carbó-Dorca, R., Robert, D., Amat, L., Girones, X., Besalu, E.

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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.

Table of contents (7 chapters)

  • Introduction

    Carbó-Dorca, Ramon (et al.)

    Pages 1-5

  • Quantum objects, density functions and molecular quantum similarity measures

    Carbó-Dorca, Ramon (et al.)

    Pages 6-25

  • Application of Quantum Similarity to QSAR

    Carbó-Dorca, Ramon (et al.)

    Pages 26-38

  • Full molecular quantum similarity matrices as QSAR descriptors

    Carbó-Dorca, Ramon (et al.)

    Pages 39-66

  • Quantum self-similarity measures as QSAR descriptors

    Carbó-Dorca, Ramon (et al.)

    Pages 67-83

Buy this book

eBook $74.99
price for USA (gross)
  • ISBN 978-3-642-57273-9
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Softcover $99.00
price for USA
  • ISBN 978-3-540-67581-5
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Molecular Quantum Similarity in QSAR and Drug Design
Authors
Series Title
Lecture Notes in Chemistry
Series Volume
73
Copyright
2000
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag Berlin Heidelberg
eBook ISBN
978-3-642-57273-9
DOI
10.1007/978-3-642-57273-9
Softcover ISBN
978-3-540-67581-5
Series ISSN
0342-4901
Edition Number
1
Number of Pages
XII, 123
Topics