Chemical Reaction Databases

CASREACT The CASREACT Eile (The Chemical Absiracts Reaction Search Service) is a chemical reaction database with reaction inlormatioii derived from journal documients from 1974 to the present and from patent documeiiis from 1982 to date. Thie document-based file conlains both 3 million single-step and 3.0 million multi-step reactions (Pcbiniaiy, 2003). 

Reactions. CASREACr File is a chemical reaction database containing over 118.500 records with rcacliun informalion derived from documents covered in the Organic Section of Chemical Abstracts. The tile is available from STN. 

CASREACT is a structure and text-searchable organic chemical reaction database containing more than 17 million single- and multistep reactions with more than six hundred thousand records from journal articles and patents with reaction information. Coverage is from 1840 to the present. 

Profile The company provides scientific information products and services to the fine-chemical, pharmaceutical, agrochemical, biotechnology, and academic research communities. Synopsys operates worldwide, with offices and distributors in Europe, the United States, and Japan. It specializes in chemical reaction databases that deliver added-value information and refined data. 

Computationally efficient ab initio quantum mechanical calculations within the framework of DFT play a significant role in the study of plasma-surface interactions. First, they are used to parametrize classical force fields for MD simulations. Second, they provide the quantitative accuracy needed in the development of a chemical reaction database for KMC simulations over long time scales upon identification of a surface chemical reaction through MD simulation, DFT can be used to address in quantitative detail the reaction energetics and kinetics. Third, DFT-based chemical reaction analysis and comparison with the corresponding predictions of the empirical interatomic potential used in the MD simulations provides further... 

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. 

In data records of Bioster, two analogous molecule pairs are formally comiected by an arrow like in a chemical transformation (Figure 4.2, bottom). This depiction is not only famUiar to medicinal chemists but is readily adaptable to existing chemical reaction database programs. Obviously, this hypothetical transformation does not correspond to a chemical reaction but cormects two molecules with little atom-atom correspondence. 

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 ... 

This paper also treats the topic of similarity of chemical reactions. Databases of chemical reactions are becoming of increasing interest and use in the planning process. Incomplete as these databases still are - and always will be with regard to new reactions - problems arise when a query does not find an entry in the reaction... 

Brandt, J. von Scholley, A. Wochner, M. Stadler, K. A Documentation System for Chemical factions . Paper given in a symposium on Chemical Reaction Databases in the Division of Chemical Information at the 188th National Meeting of the American Chemical Society, Philadelphia, August 26-31, 1984. 

Blower, P. E. Dana, R. C. Creation of a Chemical Reaction Database from the Primary Literature . In Modern Approaches to Chemical Reaction Searching Willett, P., Ed. Gower Aldershot, 1986 pp. 146-164. 

These chemical reaction databases contain not only reaction-type data, but also in most cases, bibliographic or factual information as well. 

Y. Wolman, Chemical Reaction Databases , Learned Information Ltd., 19th International Online Information Meeting, London 5-7 December 1995, Learned Information, Oxford, 1995, pp. 157-162. 

It also includes a chemical reactions database. (Iowa State University Library)... 

This description sees the elements of the database as structures linked to properties linked to references, and a chemical reactions database is included . This reflects exactly the historical development of the Beilstein Handbook, and later the Beilstein file on STN and DIALOG these collections are lists of compounds, with subsections on property type, linked to sub-subsections of reference lists. But the CrossFire implementation is much more than this. It has a different data orientation, and can justly be regarded as a new implementation, in fact a... 

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