© 1999

From Chemical Topology to Three-Dimensional Geometry

  • Alexandru T. Balaban

Part of the Topics in Applied Chemistry book series (TAPP)

Table of contents

  1. Front Matter
    Pages i-xviii
  2. Alexandru T. Balaban
    Pages 1-24
  3. Paul G. Mezey
    Pages 25-42
  4. Ovanes G. Mekenyan, Gilman D. Veith
    Pages 43-71
  5. Subhash C. Basak, Gregory D. Grunwald, Gerald J. Niemi
    Pages 73-116
  6. Bono Lučić, Nenad Trinajstić, Davor Juretić
    Pages 117-158
  7. Milan Randić, Marko Razinger
    Pages 159-236
  8. Patrick W. Fowler
    Pages 237-262
  9. Douglas J. Klein, Hongyao Zhu
    Pages 297-341
  10. Back Matter
    Pages 415-420

About this book


Even high-speed supercomputers cannot easily convert traditional two-dimensional databases from chemical topology into the three-dimensional ones demanded by today's chemists, particularly those working in drug design. This fascinating volume resolves this problem by positing mathematical and topological models which greatly expand the capabilities of chemical graph theory. The authors examine QSAR and molecular similarity studies, the relationship between the sequence of amino acids and the less familiar secondary and tertiary protein structures, and new topological methods.


carbon chemistry fullerenes inorganic chemistry structure topology

Editors and affiliations

  • Alexandru T. Balaban
    • 1
    • 2
  1. 1.Polytechnic UniversityBucharestRomania
  2. 2.Academia RomânăBucharestRomania

Bibliographic information

  • Book Title From Chemical Topology to Three-Dimensional Geometry
  • Editors Alexandru T. Balaban
  • Series Title Topics in Applied Chemistry
  • DOI
  • Copyright Information Kluwer Academic Publishers 1999
  • Publisher Name Springer, Boston, MA
  • eBook Packages Springer Book Archive
  • Hardcover ISBN 978-0-306-45462-2
  • Softcover ISBN 978-1-4757-8577-7
  • eBook ISBN 978-0-306-46907-7
  • Edition Number 1
  • Number of Pages XVIII, 420
  • Number of Illustrations 0 b/w illustrations, 0 illustrations in colour
  • Topics Organic Chemistry
    Physical Chemistry
  • Buy this book on publisher's site
Industry Sectors
Chemical Manufacturing
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`An excellent view of the current status of the use of mathematical methods to study the three-dimensional aspects of chemical structure and properties. The combination of fundamental and applied research...make it especially valuable.'
Journal of the American Chemical Society, 119(47), 1997

`The QSAR chapters are a valuable reference for pharmaceutical and medicinal chemists; the protein prediction method is important reading for structural biochemists; the Fullerene and hydrocarbon chapters are fascinating for computational chemists...The writing is clear and revealing, supplemented by good illustrations. It is well worth reading.'
Journal of Medicinal Chemistry, 1998, 41(11)