Databases Current Chemical Reactions

One criticism of reaction indexes has been the lack of completeness in the databases of reactions. This criticism is being answered by the introduction of databases such as the ISI Current Chemical Reactions database and the CAS reaction database now under development. As was previously mentioned for structure databases, a single graphical query interface for searching both in-house and external reaction databases would be of great value to the end-user chemist. 

Examples are ISI s Current Chemical Reactions database and Index Chemicus subset databases as well as the Rhone-Poulenc pK database. 

Current Chemical Reactions In-house Database - Growing database of 30,000 recently published reactions, available from ISI Software, 3501 Market Street, Philadelphia, PA 19104, U.S.A. 

ISI do direct abstracting from the primary literature to produce the Current Chemical Reactions (CCR) database. 

Current awareness of new chemical reactions can. in principle. be organized in databases as for other types of queries, with search profiles that are automatically executed at each database update ( alerts . SDls ). Because of the frequency of updating (see Section 3.2), at present this only makes sense for CASREACT. Although the printed current awareness journals, such as the Journal of Synthetic Methods, Current Chemical Reactions, Methods in Organic Synthesis, and Cheminform RX are all available in electronic form, both as in-house databases for MDL s REACCS or ISIS system, and, with the exception of Current Chemical Reactions and Methods in... 

Chemical information is reported and recorded in many forms, and a wide vnriety of databases have evolved to collect the various types of informalion. Bibliographic, business, structure, numeric, spectra, and reaction databases currently arc available. 

Other useful databases available from STN include Beilstein and CASREACTS. As described in Section 29.10, Beilstein is very useful to organic chemists. Currently, there are more than 3.5 million compounds listed in the database. You can use the CAS Numbers to help in a search that has the potential of going back to 1830. CASREACTS is a chemical reactions database derived from over 100 journals covered by Chemical Abstracts, starting in 1985. With this database, you can specify a starting material and a product using the CAS Numbers. Further information on CA Online, Beilstein, CASREACTS, and other databases can be obtained from the following references ... 

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,... 

As with chemical synthesis, the first step when prospecting for a particular biotransformation is to perform a literature search to check whether a suitable precedent has been described. Extensive technical literature resources in the public domain provide both examples of specific enzyme-catalysed reactions and descriptions of transformations where enzyme activity is inferred if not explicitly described. Currently, searches of online databases such as PubMed reveal over 2000 new publications per annum in the subject of enzyme catalysis (excluding reviews). 

Mass Spectrometry Bulletin (http //www.rsc.org/is/database/msbhome.htm) This is a current awareness bulletin providing information on mass spectrometry and related ion processes. The bulletin is sub-divided as follows instrument design and techniques isotopic analysis, precision mass measurement, isotope separation, age determination, etc. chemical analysis organic chemistry atomic and molecular processes surface phenomena and solid-state studies and thermodynamics and reaction kinetics. The database... 

The construction of a fully automated laboratory where all manual steps - from chemical synthesis to product characterization - are managed by robots is no longer a futuristic dream. Currently, about 20 companies are specialized in the design of chemistry robots of different sizes and levels of automation [15,16 Chapt. 19]. The robotized laboratory for chemical synthesis has to be connected with databases for building blocks, for reaction information, and for library information.The tools for data analysis should be accessible to the operator to design libraries and lead optimization in cooperation with specialists for screening, bioinformatics, database management, computational and medicinal chemistry, and for compound characterization. 

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