James Salvador is funded by a Minority Research Initiation grant from the Theoretical and Computational Chemistry Program to perform research in the general area of graph theory applied to databases of chemical structural information. Salvador will use generalizations of the matching polynomial as a method of sorting and/or comparing lists of structural data in connection tables or line notations. Compact topological indices will be used as descriptors to distinguish chemical structures by connectivity, constitution, stereochemistry, or complete three dimensional structures. These indices and Chemical Abstract CAS-Registry Numbers will permit retrieval of chemical information on chemical compounds, their isomers and isomorphs by simply drawing out a query on a computer screen. Retrieval of chemical information from large databases such as those maintained by Chemical Abstracts is a difficult problem because chemical structures are three dimensional entities. A number of techniques are being developed to encode three dimensional information in numerical indices which can be used to access such databases. Many of the techniques proposed to date do not uniquely encode this information, and they result in a many to one relationship between indices and structures. Salvador's research shows promise as a method for providing unique coding of three dimensional structural information.
