Databases CHEMINFORM

A review on reaction databases can be found in Ref [40] and an introductory section on searching in the Cheminform Reaction Database is contained in the tutorial in Section 5.13. 

This tutorial describes briefly some of the search capabilities possible with Cheminform RX and MDL" ISIS used as the retrieval system. In this tutorial, the CIRX database. of the years 1992-1996 arc used, containing altogether 334 855 reactions. 

Figure 10.3-55. Suitable synthesis reaction found in the Cheminform reaction database.

Giiner, O. F. and Henry, D. R. Formula for determining the goodness of hit lists in 3D database searches. At URL http //www.netsci.orp/Science/Cheminform/ feature09.html. 

Poster Session Cheminform - Printed Issue and Database... 

A development expected in the future is the production of reaction database items by an independent vendor in master format i.e. any system can use the data. An example is CHEMINFORM, from FIZ, described by Alex Parlow elsewhere in these Proceedings. 

POSTER SESSION CHEMINFORM - PRINTED ISSUE AND DATABASE... 

The main goal for the software system under development is to make available in machine-readable form all the information contained in Cheminform. In this way different kinds of indexes may be produced as well as data deaUng with selected parts of chemistry for specialised information services, either printed or on computer-readable media. But the most important fact is that the information in Cheminform contains all the data needed for a reaction database. 

Bob Dana and colleagues at Chemical Abstracts Service presented a poster on the machine generation of multi-step reactions for the CASREACT system on STN International. The online version of FIZ s Cheminform database will be available on STN International also. Alex Parlow gave a poster presentation on the creation of Cheminform both as an electronic database (for onhne and in-house use) and as a printed product. 

Southan, C., Varkonyi, R, and Muresan, S. 2009. Quantitative assesment of the expanding complementarity between public and commercial databases of bioactive compounds. /. Cheminform. 1 10. 

Del Rio A, Barbosa AJM, Caporuseio F (2011) Use of large multiconformational databases with structure-based pharmacophore models for fast screening of commercial compound collections. J Cheminform 3 P27... 

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... 

Typical examples of comprehensive databases are CAS-REACT and CrossFire plus Reactions. Typical selective databases are Theilheimer/JSM and, to a lesser extent (because they are larger), CCR and Cheminform RX, all of which contain reactions selected from the primary literature, and the subsets of ChemReact (see Section 3.2,8). 

As Cheminform RX only began in 1991 and CCR (started in 1986) is not publicly available via hosts at present, CRDS/DJSMONLINE are important as the only publicly available selective reaction database that extends significantly back in time. 

Many producers and public hosts offer reduced rates for academics or full academic programs , making expensive retrieval systems and databases affordable for academic institutions (e.g., MDL, retrieval system ISIS plus several databases Beilstein Information Systems, CrossFire FIZ Chemie, reduced rates for both Cheminform RX in house and at the host STN Springer/Infochem Synopsys). However, CASREACT is unfortunately not included at this time in the otherwise very useful CAS academic program. ... 

The situation is not nearly as favorable for exporting results. Accord by Synopsys, the new Beilstein CrossFire for Excel clients, and particularly ISIS, are much more flexible than others, enabling the user to extract almost any desired structure or data into a spreadsheet of her or his definition for postprocessing of results. One step further, condensing a number of similar structures into a common structure plus R groups, is already realized in ISIS structure-activity relationship (SAR) tables and Accord. Such a feature would be particularly useful for the large databases as they are the most in need of such tools, but they lack them at present. Apart from the standard display of reactions, the public database CASREACT (and STN Cheminform RX) permit only role-specific extraction with STN s powerful SmartSelect of compounds from reactions to collect, for example, reagents or solvents from a set of reactions. 

As quite a number of reactions are, like other chemical information, first, or only, published in patents, these are an important source of reaction information, even though one would normally assume that new synthetic methods would also be published in the journal literature. Since 1991, reactions taken from patents have been included in CASREACT patents comprise less than 10% of the CASREACT database in 1997, compared to about 16% of the CA database. CrossFire plus Reactions contains many reactions from patents registered before 1980, when Beilstein ceased to index patents. About 14% of the reactions in CRDS/JSM and 10% of those in ChemReact originate from patents CCR includes only US patents, which contribute about 10% of the reactions and Cheminform covers no patents at all. 

MDL provides several collections of novel syntheses and preparative methods in organic chemistry (from 1946) with varying selection criteria. Database offerings include the Cheminform Reaction Library (Cheminform RXL) Comprehensive Heterocyclic Chemistry (CHC) Current Synthetic Methodology (CSM) REACCS-JSM ORGSYN and Solid-Phase Organic Reactions (SPORE). 

Cheminform RX and Chemreact are further reaction databases. For searching older publications search the databases Beilstein and Gmelin (Sects. 7.10 and 7.11). 

Beilstein is not a specific database for reactions, but nevertheless it contains more than 550,000 reactions and 4.5 million preparations. True reaction databases, eg. CASREACT, Cheminform RX and Chemreact contain only recent data. Beilstein and Gmelin (Sect. 7.11) cover the period back to the 18th century. 

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