Computer storage and retrieval of generic chemical structures in patents. 8. Reduced chemical graphs and their applications in generic chemical structure retrieval

• Published in: Journal of chemical information and computer sciences Vol. 27; no. 3; pp. 126 - 137
• Main Authors: Gillet, Valerie J, Downs, Geoffrey M, Ling, Ai, Lynch, Michael F, Venkataram, Pallapa, Wood, Jennifer V, Dethlefsen, Winfried
• Format: Journal Article
• Language: English
• Published: American Chemical Society 01.08.1987
• Subjects: Chemistry; Computerized information storage and retrieval; Computerized subject indexing; Information storage and retrieval; Information work; Structures; Subject indexing; Technical services
• ISSN: 0095-2338; 1520-5142
• DOI: 10.1021/ci00055a007

Reduced chemical graphs for specific chemical substances comprise summary descriptions of the gross structural features of these substances; an example is summarisation in terms of only the ring and nonring components, giving a tree structure in which each node is either a cyclic or an acyclic component. Other bases for graph reduction are possible, including those in which the components are formed from the separate aggregates of carbon atoms and of heteroatoms. The varieties and distributions of several types of reduced graphs created from almost 50,000 specific chemical substances in the Fine Chemicals Directory are characterised. The data provide qualitative guidance on the power of reduced graphs as retrieval keys when a data base of generic structures described in this way is searched for queries that are complete specific or generic structures. The performance of several types of reduced graph, taken both singly and in combination, as retrieval keys for searches of generic chemical structures is reported.