Publisher's Synopsis
Computerized systems for the storage and retrieval of information about chemical structures play an important role in chemical research and development, particularly in the development of new pharmaceutical and agrochemicals. Almost without exception, these structures have been developed for the storage and retrieval of two-dimensional structure diagrams. Three-dimensional co-ordinate data for chemical structures are extensively used in molecular graphics systems for drug design and protein engineering applications, but there have been few attempts to use the co-ordinate data in retrieval systems analogous to those used with files of two-dimensional structures.;This study summarizes work carried out at the Department of Information Studies, University of Sheffield, that attempts to extend the retrieval techniques currently used for two-dimensional searching to files of three-dimensional structures. This will include both small three-dimensional molecules and macromolecules.
