Fundamental Principles of Molecular Modeling

  • Werner Gans
  • Anton Amann
  • Jan C. A. Boeyens

Table of contents

  1. Front Matter
    Pages i-ix
  2. Jan C. A. Boeyens
    Pages 1-9
  3. Brian T. Sutcliffe
    Pages 11-39
  4. Jan C. A. Boeyens
    Pages 99-103
  5. Paola Gilli, Valeria Ferretti, Gastone Gilli
    Pages 119-141
  6. Leslie Glasser
    Pages 199-207
  7. Back Matter
    Pages 245-249

About this book


Molecular similarity has always been an important conceptual tool of chemists, yet systematic approaches to molecular similarity problems have only recently been recognized as a major contributor to our understanding of molecular properties. Advanced approaches to molecular similarity analysis have their foundation in quantum similarity measures, and are important direct or indirect contributors to some of the predictive theoretical, computational, and also experimental methods of modern chemistry.
This volume provides a survey of the foundations and the contemporary mathematical and computational methodologies of molecular similarity approaches, where special emphasis is given to applications of similarity studies to a range of practical and industrially significant fields, such as pharmaceutical drug design.
The authors of individual chapters are leading experts in various sub-fields of molecular similarity analysis and the related fundamental theoretical chemistry topics, as well as the relevant computational and experimental methodologies. Whereas in each chapter the emphasis is placed on a different area, nevertheless, the overall coverage and the wide scope of the book provides the reader with a general yet sufficiently detailed description that may serve as a good starting point for new studies and applications of molecular similarity approaches.
The editors of this volume are grateful to the authors for their contributions, and hope that the readers will find this book a useful and motivating source of information in the rapidly growing field of molecular similarity analysis.


bonding chemical structure chemistry crystal crystallization crystallography hydrogen iron metals structure synthesis theoretical chemistry transition metal

Editors and affiliations

  • Werner Gans
    • 1
  • Anton Amann
    • 2
  • Jan C. A. Boeyens
    • 3
  1. 1.Free University of BerlinBerlinGermany
  2. 2.ETH ZurichZurichSwitzerland
  3. 3.University of the WitwatersrandJohannesburgSouth Africa

Bibliographic information