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.

Inhalt

From Chemical Graphs to 3D Molecular Modeling; A.T. Balaban. Descriptors of Molecular Shape in 3D; P.G. Mezey. Algorithms for 3D Molecular Design and Applications to QSAR; O. Mekenyan, G. Veith. Use of Graph Theoretical and Geometrical Molecular Descriptors in Structure-Activity Relationships; S.C. Basak, et al. Recognition of Membrane Protein Structures from Amino Acid Sequences; B. Lucic, et al. Statistical Significance of Parametric Molecular Modeling; M. Randic. Chemical Graph Theory of Fullerenes; P.W. Fowler. Recent Work on Toroidal and Other Exotic Fullerene Structures; E.C. Kirby. All-conjugated Carbon Species; D.J. Klein, H.Y. Zhu. Applications of Graph Theory and Topology in 3D Inorganic Chemistry; R.B. King. Index.