Chemistry databases

The computer has added a new dimension to chemistry. Databases of chemical information are maintained not only for elements, but also for molecules. The database of substances at Chemical Abstracts Service reports more than 23 million registered substances. How can so many different substances and molecules be created from just over 100 different elements ... 

A method to identify common scaffolds in databases by scaffold detection, alignment, and assignment has been reported [58]. This method could be used to create meaningful SAR analyses of large medicinal chemistry databases. 

KEYWORDS groundwater quality, domestic well logs, inorganic chemistry, database, New... 

The Comprehensive Medicinal Chemistry database is available from MDL Information Systems, Inc., http //www.mdli.com/products/ knowledge/medicinaLchem/index.jsp. 

In the case of the chemistry database, the situation is more complex. Compound data cannot be queried or updated using standard SQL. The read and write operations are encapsulated in vendor-specific Oracle data cartridges. Therefore, the Data Persistence Layer has another responsibility— hide vendor specifics with a standard interface so that the Business Layer does not care about vendor variations. 

The first interface of the Data Persistence Layer is the finder interface— the interface for querying the database. Two types of queries must be supported by a chemical information database one is numeric or text query, and the other is structure query. The first type is the same as any other type of database. The second type is where chemistry databases differ—search the database based on substructure, structure similarity, and structure flexmatch. As such, the finder interface has to support these two types of finder methods. The CompoundFinder interface is as follows ... 

The CompoundMapper has a key collaborator—ChemDBQueryBuilder. This object builds SQL operators that are specific to a particular vendor s chemistry database. The implementation for the MDLDirect cartridge and the MDL RCG database is as follows ... 

Williams AJ (2008) A perspective of publicly accessible/open-access chemistry databases. Drug Discov Today 13(11-12) 495-501... 

Bajorath, J. 2002. Integration of virtual and high-throughput screening. Nat. Rev. Drug Disc. 1, 882-894. Baker, M. 2006. Open access chemistry databases evolving slowly but not surely. Nat. Rev. Drug Disc. 5, 707-708. 

Elsevier-MDL Patent Chemistry Database, Elsevier, Reed-Elsevier, Amsterdam, The Netherlands http //www.mdli.com/products/knowledge/patent db/index.jsp (accessed December 26, 2007). 

Monya Baker. 2006. Open-access chemistry databases evolving slowly but not surely, Nature Reviews Drug Discovery, 5(Sept.) 707-708. 

Available Chemistry Database, version 93.2. Distributed by Molecular Design Limited, San Leandro, CA. 

Radiation chemistry databases radical and excited state processes, extensive data compilations The Radiation Chemistry Data Center at the Notre Dame Radiation Laboratory Database http //www.rcdc.nd.edu/icabr/ RCDC.html... 

Enthalpy of formation from the elements taken from HSC chemistry database. For compounds decomposing into their elements (MgH2), the absolute value corresponds to the enthalpy of decomposition. Complex hydrides decompose in several steps, thus the enthalpy of decomposition depends on the reaction step. More detailed information about the thermodynamic behavior of complex hydrides can be found for example, in [143]. 

CrossFire Beilstein is available to subscribers as part of the CrossFire Database Suite. This package consists of CrossFire Beilstein, CrossFire Gmelin, and Patent Chemistry Database. Since January 2009, the contents of these three databases have been merged and are accessible through a new web-based interface, Reaxys (Table 1.4). 

Below we briefly outline details of some of the more important chemical databases available. All these databases are commercial and require registration and payment of an annual fee to use, although in the UK the Cambridge Structural Database and REACCS are available free to the academic community as part of the Chemical Databank Service (CDS) based at Daresbury, Warrington. In general access to such databases will vary from institute to institute and as there are a wide range of different chemistry databases potentially accessible you should ask at your library for a list of those available to you. It is not possible to describe the operation of all the databases here, but you should be able to get help from your librarians or your supervisor and learn how these very powerful tools can help you. 

Databases. Sites such as Bath Information and Data Services (BIDS) and web of Science (WOS) provide access to abstracts of recent publications use these to find relevant literature for specific topics. Access is via the websites at http //www.bids.ac.uk/ or http //www.webofscience.com you will need a username and password - check with your department or library. In the case of BIDS, it provides access to databases covering subjects from science, engineering and medicine to economics, politics, education and the arts. Specific databases offered include ISI citation indexes EMBASE (international biomedical information) INSPEC (physics, electronic engineering and computing) international bibliography of the social sciences (IBSS) The Royal Society of Chemistry databases and education databases. See also Table 46.2. 

New Supercomputer System, Quantum Chemistry Database, and Some Calculations on Metal Complexes. ... 

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