From Chemical Topology to Three-Dimensional Geometry

1. Front Matter

   Pages i-xviii

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2. From Chemical Graphs to 3D Molecular Modeling

   • Alexandru T. Balaban

   Pages 1-24

3. Descriptors of Molecular Shape in 3D

   • Paul G. Mezey

   Pages 25-42

4. 3D Molecular Design

   • Ovanes G. Mekenyan, Gilman D. Veith

   Pages 43-71

5. Use of Graph-Theoretic and Geometrical Molecular Descriptors in Structure-Activity Relationships

   • Subhash C. Basak, Gregory D. Grunwald, Gerald J. Niemi

   Pages 73-116

6. Recognition of Membrane Protein Structure from Amino Acid Sequence

   • Bono Lučić, Nenad Trinajstić, Davor Juretić

   Pages 117-158

7. On Characterization of 3D Molecular Structure

   • Milan Randić, Marko Razinger

   Pages 159-236

8. Chemical Graph Theory of Fullerenes

   • Patrick W. Fowler

   Pages 237-262

9. Recent Work on Toroidal and Other Exotic Fullerene Structures

   • E. C. Kirby

   Pages 263-296

10. All-Conjugated Carbon Species

    • Douglas J. Klein, Hongyao Zhu

    Pages 297-341

11. Applications of Topology and Graph Theory in Understanding Inorganic Molecules

    • R. Bruce King

    Pages 343-414

12. Back Matter

    Pages 415-420

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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

`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)

• Polytechnic University, Bucharest, Romania

  Alexandru T. Balaban

• Academia Română, Bucharest, Romania

  Alexandru T. Balaban

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