[Topics in Applied Chemistry] From Chemical Topology to Three-Dimensional Geometry || Descriptors of Molecular Shape in 3D
✍ Scribed by Balaban, Alexandru T.
- Book ID
- 120484428
- Publisher
- Kluwer Academic Publishers
- Year
- 2002
- Tongue
- English
- Weight
- 638 KB
- Edition
- 1997
- Category
- Article
- ISBN-13
- 9780306454622
No coin nor oath required. For personal study only.
✦ Synopsis
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.
Covers chemical graphs, 3-D molecular modeling, active conformers in QSAR, use of graph-theoretic, etc.