ISSN:
1573-1839
Keywords:
Isomers
;
chemical formulas
;
visualization of 3D structures
;
molecular descriptors
;
topological indices
;
drug design
;
holograms
Source:
Springer Online Journal Archives 1860-2000
Topics:
Natural Sciences in General
,
Technology
Notes:
Abstract Chemical structures are being modeled by formulas which in turn may be viewed as graphs. They have to be represented pictorially in two (constitutional formulas) or three dimensions (stereochemical formulas). How to present the latter formulas is the topic of the present paper. First, however, a discussion of isomerism is necessary. Then, for quantitative structure-activity relationships (QSAR) one has to find a correspondence between chemical formulas (or the shape of chemical compounds) and numerical molecular descriptors (also called topological indices). The various types of conventions for translating three-dimensional objects into two-dimensional representations are presented and discussed. It is hoped that stereo-drawings and colored images will facilitate the task of molecular modelers in search for new medicinal drugs. The ultimate goal, the production of holograms for chemical structures, needs the development of specialized software.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1009416625683
Permalink
