Compound registry

CA File, CAPlus, CA Previews STN Chemical Abstracts Service international, chemistry limited bibhographic data comprehensive English language abstracts deep indexing of chemical concepts stmcture-searchable compound registry chemical stmcture drawings... 

CLAB underground spent fuel disposal facility, 17 549 Cladinose, 4 713 Claflin refiner, 15 105 CLAIMS-Citation database, 15 238 CLAIMS-Citation files, 15 247, 248 CLAIMS Compound Registry, 15 247 CLAIMS databases, 15 237, 247 Claisen condensation, 10 505 Claisen-Cope rearrangement, 24 479,... 

Chemical Compound Registry and Business Rules 14.3.2.1 Function of Compound Registration System... 

When screening small peptides (Marasco et al., 2008), the chemical structures are relevant for later data analysis and small peptides can be detailed in a compound registry. However, chemical structures of peptides are encoded in the sequences and it is therefore not essential to capture the structures in a chemical registry if the sequences are registered with IDs and other relevant data. 

The first section of this chapter showed how a schema of tables could be used to create a compound registry. Using that schema, this section will show how experimental data can be integrated with compound data. A separate schema will be used to store the experimental data. In fact, several schemas will be created in order to segregate data tables for separate assays or projects. This is not essential, but is handy for browsing data tables in a large database. Schemas are analogous to folders in a file system. 

From the Chemical Abstracts compound registry with > lO substances, in order to convert a 2D data base into a 3D one, one needs a program that iterates neither energy minimizations, nor molecular mechanics calculations. Instead, the program CONCORD of the University of Texas at Austin and TRIPOS Associates avoids bad intramolecular contacts in terms of van der Waals radii. This program was also able to convert 2D into 3D structures in about 50% of the cases among all atoms heavier than chlorine, only Br and I can be handled, and molecules with flexible bonds are sometimes obtained in conformations that differ considerably from real structures in crystals, as shown by comparison with the Cambridge Structural Database, which contains about 10 substances. Despite the fact that crystal structures will not necessarily coincide with molecular structures in solution. X-ray data furnish precious information. 

Text is linear i. e. one-dimensional) and unidirectional (i. e. words don t usually make sense backwards). Structural information on the other hand is three-dimensional (though the third dimension is not always significant of course) and multi-directional ( . e. a connected series of atoms makes chemical sense irrespective of the order in which they are considered). Text is made up from only one sort of component — characters, whereas structures are composed of two distinct types — atoms and bonds. The units of text (words) are also much smaller than those of structure (compounds). On a large file of chemical text the average word contained about 10 letters whereas in the Chemical Abstracts Service Compound Registry... 

An extension of SOCRATES to handle chemical reactions, called CONTRAST, has also been developed at Sandwich, again with some collaboration from Peter Willett at Sheffield. In SOCRATES the precursors of our company compounds are stored in the compound registry file, and so application of a reaction site detection algorithm to the starting material and product generates a set of modified connection tables and fragment screens, and a set ofreaction bit-screens. The substructure search graphical structure input menu was modified to enable the chemist to identify the atoms involved in the reaction, but otherwise is essentially the same interface as in SOCRATES. 

The structure entry system was designed to accommodate rapid error-free structure entry, with much consideration given to structure diagram cosmetics. It was also designed so that it could be easily incorporated into the compound registry and search system with little or no modification. For that reason, we will present an operational overview of the graphical structure entry system, focusing in particular on its use in the creation of the structural database. 

The compound registry and search system provides the graphical usei Interface, Interactive command language, search functions, and database management support which allow compound-associated Information to be added to the database and existing data to be modified or queried. The registry facility Is available on a restricted basis to those users with authority to update the compound database. On the other hand, the query facility is available to all users and allows search, display, and hard copy output of the various types of Information stored In the database. 

Initial work on the incorporation of biological Information into the compound registry and search system will deal mainly with data that is already being captured on a routine basis for computer input and storage. This Includes screening results in which the biological response of compounds to a variety of test screens is indicated by numerical activity values or binary activity assignments (actlve/lnactive). Additional data types to be Incor-... 

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