Substructure retrieval capabilities

The screen set procedures studied here are part of an ongoing project to investigate the use of angular information for 3-D substructure searching work in the future will seek to extend the present bond angle screens to include torsion angle data and to compare the retrieval capabilities of angular and distance screens. 

Chemscape Sen/er integrates directly into Netscape Sen/er and provides full ISIS/Host structure and data searching and retrieval capabilities (including substructure, three-dimensional, reaction, and ORACLE searches) from within a web browser. 

Figure 14 lists the major substructure retrieval capabilities. 

InfoChem cooperates with several well-known scientific publishing houses in the concept development and implementation of Internet/Intranet versions of printed major chemistry reference works (MRW). InfoChem applications provide standard text search as well as tools to search by structure, substructure and by reactions. Additionally, InfoChem s global Major Reference Work application (gMRW) allows the simultaneous retrieval of structures, reactions and text in several major reference works, in. Key capabilities and offerings ... 

However, almost any unknown will contain some substructures which are well-represented in the reference file. Because of this, useful substructural information can be obtained from retrieval program results, as the best-matching compounds often show structural features similar to those of the unknown. For example, SISCOM (which recognizes structural Similarity COding Multiple matching factors) provides such substructural information as well as a matching capability (4). "Pattern recognition" (19J is a... 

ChemSmart, and PSIDOM, offer the capability not only to draw and store chemical structures, but also retrieve records via structure, substructure and text search techniques. The graphic quality of the records, system expertise, and price vary considerably among these products and as such offer the user a wide selection of products to choose from to meet his needs. 

Substructure searching methods, then as now, retain pride of place in interest. Here, the advances are especially strongly evident many of the papers this week report on the operations of in-house and public structure and data retrieval systems, now very widespread in industry. Fourteen years ago, the ICI and BASF systems were two of a few operational search systems in industry, with Richard Feldmann s forerunner of the Chemical Information System(CIS) at the National Institutes of Health. The ICI CROSSBOW system, though, depended for some of its functions on the use of notations at the user interface, which restricted its use somewhat, as chemists wereunwilling to learn to encode structures for input. The performance of the BASF system was remarkable for the time, yet had already been in operation for over five years, and even included some generic structure storage and search capabilities. 

A module of the CHEM-X modelling system (see modelling section). Storage and retrieval of two- and three-dimensional structures with substructure-search capability. Available databases include Chapman Hall Dictionary of Drugs (15,000 compounds). Chapman Hall Dictionary of Fine Chemicals (120,000 small organics). Chapman Hall Dictionary of Natural Products (54,000), Derwent Standard Drug File (31,000 biologically active compounds), ChemReact (370,000 reaction types) and others. 

Storage and retrieval of two- and three-dimensional chemical structures with substructure search capability. Available databases include SPRESI (2.2 million compounds), Derwent Drug Index (42,000 drugs), EPA Toxic Substance Control Act (>100,000 compounds), and the Pomona College database (26,000 compounds, 9,000 pXa values, 50,000 P values). 

The major capabilities of chemical information retrieval today are formula searches, substructure searches, exact match searches, and sequence match, homology, and subsequence searches. (Name, textual, and data searches are ignored in this note, as essentially belonging to the realm of text and data retrieval.)... 

This paper will focus on a project which has been under way at the Upjohn Company to develop a comprehensive chemical and biological Information system to be used by research scientists and research support personnel. Capabilities of the system will eventually Include on-line structure registry, structure and substructure searching, the retrieval and manipulation of pharmacological test data, and the retrieval of spectroscopic, patent, and other types of structure-associated data. 

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