Retrieval of Structures

Spackman, M.A. and Byrom, P.G. (1997) Retrieval of structure factor phases in acentric space groups. Model studies using multipole refinements, Acta Cryst., B53, 553-564. 

Drug molecules frequently contain functional groups such as amines and carboxylic acids that are ionized under normal physiological conditions. Typically, these are registered in databases in their neutral forms that are perfectly reasonable when the main objective is efficient retrieval of structures. Representation of tautomers [6, 7], which differ only in bond type and hydrogen atom connectivity, raises similar issues while measurement of the relevant equilibrium constants is significantly more difficult. 

The Novosibirsk Institute of Oiganic Chemistry has developed a method for computer-aided retrieval of structural information from Tl-nmr using its database of 50,000 spectra (72). Fraser Williams Ltd. (Scientific Systems) has special software to search its 19F-nmr database (73). Protein nmr data have been compiled into a relational database at the University of Wisconsin (74). 

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 ... 

John Wiley, Science of Synthesis from Thieme Verlag, Comprehensive Asymmetric Catalysis - CAC from Springer) has been developed by InfoChem and allows the retrieval of structures, reactions and text. InfoChem s application global Major Reference Works (gMRW) makes the individual MRWs available in one application that enables global searches over the various MRW databases simultaneously. Currently scientist can perform structure, substructure, and reaction retrieval in approximately 250,000 reactions. 

Gilbert, F. Dziewonski, A. M. 1975. An application of normal mode theory to the retrieval of structural parameters and source mechanism from seismic spectra. Philosophical Transactions of the Royal Society of London, Series A, 278, 187-269. 

In the last decades methods have been developed to describe quantitative structure-activity relationships and quantitative structure-property relationships, which deal with the modeling of relationships between structural and chemical or biological properties. The similarity of two compounds concerning their biological activity is one of the central tasks in the development of pharmaceutical products. A typical application is the retrieval of structures with defined biological activity from a database. Biological activity is of special interest in the development of drugs. 

At the moment these numbers are primarily used to link structural files with bibliographic or property files, but they are beginning to find wider usage. For example, they are now routinely included in J. Org. Chem. and if this development continues, the retrieval of structural information from the primary and secondary literature should become much easier. 

Examples of the second technique are Beilstein (currently with SANDRA on PC), MACCS (for storage and retrieval of structural data) and DARC-SMS (for storage and retrieval of structural data). Both MACCS and DARC-SMS can be coupled with general Database Management Systems (ORACLE, 1032) to store descriptive data. Other examples are CCSD, the Cambridge Crystallographic Database, PDB, the Brookhaven... 

Kasai G., Laimas M., Rolleke T A Model for the Representation and Focused retrieval of Structured Documents based on Fuzzy Aggregation, String Processing and Information Retrieval (SPIRE 2001) Conference, Laguna De San Rafael, Chile, Nov 2001. 

In September 2002, CAS introduced a new on-line search-tool called POLYLINK, which is designed to solve the above problems regarding phase-shift and retrieval of structure-based representations and their source-based coimter-parts (4). 

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