REGISTRY database

Figure 1. Structure of trans coniferyl alcohol and trans sinapyl alcohol (reproducedfrom reference 30. CAS Registry database records duplicated with permission of CAS, a division of the American Chemical Society).

Chemical Abstracts Service Registry database, Scifinder, (March 2006). 

SciFinder Scholar lets students and faculty search the CAPlus and Registry databases by authors names, concepts, chemical names, molecular formulas, CAS Registry Numbers, chemical structures, and specific references such as a patent number. SciFinder allows these options, plus other ones for handling the queries and hits. The latest version of SciFinder also can search Medline. 

In the area of chemical literature information, the largest databases are produced by the Chemical Abstracts Service (CAS) of the American Chemical Society (ACS). As detailed on their website (www.cas.org), their principal databases are the Chemical Abstracts database (CA) with 16 million document records (mainly abstracts of journal articles and other literature) and the REGISTRY database with more than 28 million substance records. In an earlier volume of this series, we discussed CAS s SciFinder software for mining these databases. SciFinder is a tool for helping people formulate queries and view hits. SciFinder does not have all the power and precision of the command-line query system of CAS s STN, a software system developed earlier to access these and other CAS databases. But with SciFinder being easy... 

The 3-point and 4-point pharmacophore methods can be used to analyse and compare different sets of compounds and databases. Figure 7 illustrates the 4-point pharmacophores for the MDDR database [25], the Available Chemical Directory (ACD) [25], a company registry database and a set of combinatorial libraries reported by Mason and co-workers [7, 11, 13]. Previous studies [3] had shown the increase in resolution possible using 4-point instead of 3-point pharmacophores. 

Figure 5.7. Comparisons of the 3D four-point pharmacophore fingerprints exhibited by several sets [MDDR database of 62,000 biologically active compounds, a corporate registry database of 100,000 compormds used for screening, 100,000 compounds from combinatorial libraries (from a four-com-poilent Ugi condensation reaction), and 14,000 compound random subsets (MDDR, corporate) or indlividual libraries]. The four-point potential pharmacophores were calculated using 10 distance range bins and the standard six pharmacophore features.

CAS Registry Numbers are assigned in sequential order as substances are entered into the CAS Registry database for the first time the numbers have no chemical significance. Registry Numbers link the molecular structure diagram, systematic CA index name, synonyms, molecular formula, and other... 

CAS Registry Numbers are included in the printed Chemical Abstracts chemical substance and formula indexes and in the CAS databases. The full set of CAS Registry database information—structures, names, formulas, and ring data—is available for search and display through STN International. CAS Registry information is also available in CAS databases offered by other online system vendors. 

A CASRN is assigned to a substance when it enters the CAS registry database. Each CASRN is a unique numeric identifier that designates only one substance and is generally assigned in sequential order from the time of its inclusion in the database. A CASRN has no chemical significance, but it provides a link to other regulatory databases such as international inventories. 

Principal-agent dilemma caused by contracting out payments and the registry database... 

Substance information such as chemical structures, molecular formulas, and chemical names Is stored in the REGISTRY database. This is the largest collection of chemical substance Information worldwide (see Section 3,1,2), While REGISTRY contains information on specific substances, generic substances are covered by MARPAT, Generic structures are called Markush structures after the American chemist Eugene Markush, who introduced these structures in the patent literature in 1924, MaRPAT comprises generic structures from the patent literature since 1988 (see Structure Representation). Chemical reactions or molecular transformations are covered by CASREACT (see also Reaction Databases). CASREACT has been indexed since 1985 and currently holds 2.9 million chemical reactions from the chemical and patent literature,... 

Alongside this CAS Registry database which is accessible for online searches (Sects. 7.1, 7.2 and 8) CAS has created other databases containing structural information ... 

MARPAT contains up till now, in addition to the Registry database, 200,000 Markush structures. The CA abstract number and therefore the reference to the patent is mentioned with each structure. MARPAT is one of the only two information sources worldwide, which allow structure searching only in patents and ascertain the most obscure substance which could be concealed in a Markush structure. Without the support of computer programs the systematic interpretation of Markush structures would often be impossible. The second database, which offers similar possibilities, is Markush DARC (Sect. 7.8). 

The Registry Handbook - Number Section contains all the CAS Registry Numbers so far assigned. It is, therefore, a part of the CAS Registry database, which was described in Sect. 1.3.1. 

Consecutive Registry Numbers are awarded to each new substance registered in the CAS Registry database. Although they contain no inherent information about the chemical composition or structure of the substance, they represent a unique identification tag for each substance and its stereo chemical descriptor. E.g. different CAS Registry Numbers are assigned to isomers, chemicals marked with isotopes or ions with different valences. It is important to know that unspecific chemicals also have a unique number ... 

Exactly defined oligomers are indexed individually and receive a unique CAS Registry Number. Starting in 1987 block, grafted and altering copolymers are separately stored in the CAS Registry database. 

The Chemical Abstracts, CASREACT, MARPAT and Registry databases offer learning files. Their acronyms are preceded by an L. Every learning file contains a small segment of the respective main database. The beginner, who is not familiar with the specific contents of the databases is invited to exercise search strategy and retrieval commands here at low cost. 

Apart from ESA-IRS, all hosts are providing nomenclature files, generated from the Registry database. Some hosts have divided the files up into several smaller files, DIALOG e.g. provides one file for those substance names that have been mentioned only once in the literature, while another file contains substance names already mentioned at least twice. 

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