Fundamentals of Molecular Similarity

  • Ramon Carbó-Dorca
  • Xavier Gironés
  • Paul G. Mezey

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

Table of contents

  1. Front Matter
    Pages i-xxx
  2. J. Gálvez, R. García-Domenech, J. V. de Julián-Ortiz
    Pages 11-31
  3. Lemond B. Kier, Llowell H. Hall
    Pages 33-49
  4. Jerzy Cioslowski, Jacek Karwowski
    Pages 101-112
  5. J. M. Bofill, J. M. Anglada, E. Besalú, R. Crehuet
    Pages 125-141
  6. J. Muñoz, X. Barril, F. J. Luque, J. L. Gelpí, M. Orozco
    Pages 143-168
  7. Ramon Carbó-Dorca, Lluís Amat, Emili Besalú, Xavier Gironés, David Robert
    Pages 187-320
  8. P. J. Winn, D. D. Robinson, W. G. Richards
    Pages 321-332
  9. Back Matter
    Pages 339-341

About this book


In recent years the fundamental concepts and applied methodologies of molecular similarity analysis have experienced a revolutionary development.
Motivated by the increased degree of understanding of elementary molecular properties on the levels ranging from fundamental quantum chemistry to the complex interactions of biomolecules, and aided by the spectacular progress in computer technology and access to computer power, the area has opened up to many new ideas and new approaches.
This book covers topics in quantum similarity approaches, electron density shape analysis methods, and it provides better theoretical understanding of molecular similarity. Additionally, quantitative shape analysis, especially activity relations (QShAR) and the prediction of the pharmacological or toxicological effects of molecules in the related context of quantum QSAR (QQSAR).
This volume written by the experts in the various subfields of molecular similarity, provides a collection of the most recent ideas, advances, and methodologies. It is the hope of the Editors that by representing these topics within a single volume, the readers will find a balanced overview of the status of the field. We also hope that the book will serve as a tool for selecting and assessing the best approach for various new types of problems of molecular similarity that may arise and it will provide a set of easy references for further studies and applications.


chemical structure databases quantum chemistry structure

Editors and affiliations

  • Ramon Carbó-Dorca
    • 1
  • Xavier Gironés
    • 1
  • Paul G. Mezey
    • 2
  1. 1.University of GironaGirona, CataloniaSpain
  2. 2.University of SaskatchewanSaskatoonCanada

Bibliographic information

  • DOI
  • Copyright Information Springer-Verlag US 2001
  • Publisher Name Springer, Boston, MA
  • eBook Packages Springer Book Archive
  • Print ISBN 978-1-4419-3344-7
  • Online ISBN 978-1-4757-3273-3
  • Series Print ISSN 1568-217X
  • Buy this book on publisher's site