Databases of chemical and biological information

Petabyte. One thousand terabytes of data (10 bytes). At present, the largest databases of chemical and biological information are gigabytes (10 bytes) in size. 

Table 1.2 Representative databases of chemical and biological information relevant for drug discove. ... 

Web-based chemistry is a reality. With MDL s Chemscape Server and Chime Pro family of products, scientists can read interactive chemistry documents, perform chemical database searches, and reach out to the wealth of chemical and biological information available on the Web. First introduced in 1997, the Chemscape and Chime Pro solutions have become industry standards for communicating chemical information on the Web and for accessing, searching, and visualizing "live" chemical structures within Web environments. 

MediChem Database consisting over 725,000 records of compounds with chemical and biological information on disease, target, and bioassay... 

For brand names and other common names, dictionaries composed of reference names, synonyms, and brand names have been of great help for the detection of named chemical entities in scientific text. However, even though normalization might be possible for a significant number of important compounds, these compounds are typically the ones that are known best, and therefore the link between chemical and biological information can be established readily. These compounds can also be found regularly in the public chemical databases such as PubChem or ChEBI. 

Informatics NETwork) [61, 62] as a server. CABINET [62], a federation of high-performance scientific databases that collaborate through web-like interfaces to provide integrated access to diverse chemical and biological information, is described elsewhere [61]. 

The value of the BioPrint dataset is achieved from a combination of high quality in vitro data generated for each compound, and in vivo data extracted from public medical literature (see below). Relating both types of information supports the bioinformatics applications of the database. Also of value is the diversity of compounds, both chemical and biological, which are indicated for a large array of therapeutic areas. This diversity provides a good training set to develop and test various QSAR methods, and supports the cheminformatics applications of the database (Fig. 1). 

It should be noted that the most important tool in the process described above is the skill of the human experts. At the same time, great support is provided by the access to all the relevant literature. The ability to search relationally across public toxicity databases using both biological and chemical criteria represents a potentially powerful approach for SAR analysis. The databases in Table 8.1 constitute the first source of publicly available data for retrieving toxicological information. Searches in chemical abstracts can provide a wealth of chemical and biochemical data on individual chemicals. Whilst large pharmaceutical and chemical companies have invested heavily... 

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