Title :
The role of shape analysis in drug design
Author_Institution :
Dept. of Chem., Saskatchewan Univ., Saskatoon, Sask., Canada
Abstract :
In drug design the analysis of the shapes of three-dimensional molecular bodies, as opposed to the more conventional study of the molecular skeletons of formal bond systems, approach to modeling biochemical interactions. A family of computer techniques is described that are aimed at a nonvisual, numerical characterization and classification of molecular shapes and take into account the conformational nonrigidity of drug molecules. Novel developments include the shape characterization of conformationally flexible molecules, using the dynamic shape code technique
Keywords :
macromolecular configurations; medical computing; molecular biophysics; patient treatment; biochemical interactions modeling; computer techniques family; conformational nonrigidity; drug molecules; dynamic shape code technique; formal bond systems; molecular shapes classification; molecular skeletons; nonvisual numerical characterization; Biochemical analysis; Bonding; Chemistry; Computer displays; Drugs; Modems; Predictive models; Shape; Skeleton; Topology;
Conference_Titel :
Engineering in Medicine and Biology Society, 1989. Images of the Twenty-First Century., Proceedings of the Annual International Conference of the IEEE Engineering in
Conference_Location :
Seattle, WA
DOI :
10.1109/IEMBS.1989.96516
