Pharmaceutical databases

Acids and bases are often treated as equivalent to their salts in pharmaceutical databases because under assay conditions the presence of counter-ions is usually irrelevant. However, there are situations where it is useful to know when an acid or base is in a salt or neutral form. For example, fragment screening libraries are stored as high concentration stock solutions in dimethylsulfoxide, and using neutral forms of acids and bases appears to lead to fewer problems with precipitation on storage. 

Electronic reference software applications provide source data used in technical operations. They are typically externally developed and accepted as authoritative by the purchasing firm. Where employed, they are important resources for specialized technical users. Software in this group included the 2000 International Building Code, Plumbing/Mechanical, Akton Psychrometric Chart for Windows, and AHFS First. The first two are self-explanatory the third is a pharmaceutical database. 

Those parts of the pharmaceutical database which handle input and output of structural formulae, i.e., the registration of compounds, the data sheets, and part of the result output are implemented using MACCS-II. A typical data sheet output is shown in Figure 2. One of the features of MACCS-II which we heavily use is the interface to the ORACLE database management system. The example data sheet shown in Figure 2... 

This section will describe examples of a variety of different types of 2D and 3D chemical structure databases and data collections. These range from comprehensive collections of small organic molecules (CAS registry file and Beilstein), to specialized collections of analytically derived 3D structures (CSD and PDB), to commercial reagent catalogs (ACD), to prospective and actual pharmaceutical entities (MDDR, NCI, and the typical corporate pharmaceutical database). Access to all but proprietary collections is available for a fee. For additional information, see also Online Databases in Chemistry. 

BRS Online Products. This vendor comprises BRS Online Service, BRS/Colleague, BRS/After Dark, and BRS/Morning Search (35). The strength of BRS is in medical, physical, and social sciences as well as business and news databases of value to the health care and pharmaceutical industries... 

Data-Star. This is Europe s leading on-line database service (39) and covers worldwide business news, financial information, market research, trade statistics, business analysis, healthcare / pharmaceuticals, chemicals / petrochemicals, chemical industry, biomedicine /life science, biotechnology, and technology, with an emphasis on Europe. It was originally formed as a joint venture among BRS, Predicasts, and Radio Suisse (the Swiss telecommunications company) (37). Data-Star offers access to about 300 bibliographic, abstract, directory, and fuU-text on-line databases, of which approximately 150 are also available on Dialog (40). 

Derwent Information Ltd. Derwent Information Ltd., previously known as Derwent PubHcations Ltd., changed its name in the 1990s to reflect more accurately the fact that its products go far beyond traditional pubHcations. Derwent provides a wide spectmm of information products and services, many of them relating to patents. Derwent also produces important databases (qv) of nonpatent information from the pharmaceutical and agncultural chemical Hterature. These products and services encompass alerting tools for current awareness, systems for retrospective search and retneval, and means for document deHvery and archiving. 

Other Databases with Patent Information. The APIPAT database has been discussed, as have the unique capabihties of the merged WPI—APIPAT file on ORBIT. Many other databases contain substantial amounts of patent information, notable among them are Derwent s biotechnology Abstracts the TULSA database (petroleum exploration and production), several specialized pharmaceutical files, PAPERCHEM, and METADEX. A very complete listing of databases containing patent information circa 1990 has been prepared (38). 

The second method for mixture analysis is the use of specialized software together with spectral databases. We have developed a mixture analysis program AMIX for one- and multidimensional spectra. The most important present applications are the field of combinatorial chemistry and toxicity screening of medical preparations in the pharmaceutical industry. An important medical application is screening of newborn infants for inborn metabolic errors. 

Offers direct access to virtually all of the world s scientific and data bases for toxicology and related information. Covers chemicals, pesticides, food additives, industrial chemicals, heavy metals, environmental pollutants, and pharmaceuticals. The Center is online to more than 400 computerized databases, including DIALOG, MEDLARS, STN International, ITIS, and DROLS. It performs searches for outside users for a fee. 

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