Proprietary Chemical Information Databases

From the middle to late 1990s, the situation changed when major chemistry software vendors started migrating their chemical information databases from proprietary formats to Oracle-based relational databases. Another positive move was that these vendors also started releasing chemical structure... 

Given the enormous number of resources for chemical information available, many researchers do not have the time to learn the details of the variotis systems, and they end up searching in only a few resources with which they are familiar. This is a dangerous approach Knowing that both fee and non-fee resources are available on the Internet and both hold the desired information, it is prudent to search non-fee systems first and then use proprietary databases to fill data gaps [49]. 

Besides chemical structure databases, both proprietary and public databases contain a wealth of numerical and textual information pertinent to chemistry. 

Publicly available chemical compound databases, consisting of ligands which may include related information to sequence databases, are relatively small, and include Ligand [28] and Clotho (US). Proprietary databases, such as CAS, Beilstein and others, are much larger but are very expensive. 

By 1984, the use of chemical database systems was well understood and wide-spread in the chemical/pharmaceutical industry. Their use provided researchers with rapid access to company-wide, and in some cases industry-wide, chemical information. A few companies had developed proprietary systems for this purpose such as Upjohn s COUSIN and ICFs CROSSBOW. However, most companies were using commercial chemical database systems such as Molecular Design s (MDL s) MACCS. ... 

It is difficult to compare information between sources. On account of the vagaries of chemical process environments, it is important to develop a database that captures essential information on one s proprietary processes. ASTM standard G 107 [33] may be used as a guide. The amount of information it requires may be daunting. A business should decide what minimum essential elements of corrosion data should be captured in its proprietary corrosion test database. 

Secondly, many of the world s trade lists and inventories of chemicals, both in printed form and as computer databases, primarily use nomenclature and do not contain structures. Examples include the European Customs Inventory of Chemicals and the European Inventory of Existing Commercial Chemical Substances (EINECS), both produced by the Commission of the European Communities. The lists of recommended International Non-proprietary Names (INN) for pharmaceutical substances, produced by the World Health Organisation, give the lUPAC name with the INN. Lists of hazardous substances also tend to use nomenclature, for instance the UN list of Recommendations on the Transport of Dangerous Goods. Users of these lists, such as the UK Laboratory of the Government Chemist, who need to pursue investigation of particular entries in other chemical information systems, are limited to nomenclature input. 

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. 

Name. A solvent may have several names such as common name. Chemical Abstracts name, and name according to lUPAC systematic nomenclature. Common names have been used throughout this book and in the CD-ROM database because they are well understood by potential users. Also, CAS numbers are given in the database to allow user of the database to use the information with Chemical Abstract searches. In the case of commercial solvents which are proprietary mixtures, the commercial name is used. 

Access to information Materials database with updated costs Suitability of various materials in different environments Chemical inhibitors—their use and efficacy (debunking of the proprietary cocktails )... 

Any risk or impact to the environment and human health posed by fracking fluids depends in large part on their contents. Federal law, however, contains no public disclosure requirements for oil and gas produces or service companies involved in hydraulic fracturing, and state disclosure requirements vary greatly. Although the industry has recently announced that it will soon create a public database of fluid components, reporting to this database is strictly voluntary, disclosure will not include the chemical identity of products labels as proprietary, and there is no way to determine if companies are accurately reporting information for all wells. 

The private toxicity databases offer more accurate toxicity data and the extended chemical space of representative structures in comparison with pubhc databases. Despite expansion of the chemical space and various numbers of proposed descriptors, the private databases have limitations related to the models selection, types of algorithms and the content of data, which is probably a part of confidential business information, such as a proprietary structure of pharmaceutical molecules. The private toxicity databases may also provide internal systems created by industry or government agencies [21]. These databases may not be suitable for a commercial usage, but are useful for the internal analysis. Therefore, pubhcation of the scientific research based on these data is often difficult to evaluate independently. The most known commercial databases associated with toxicity are Acceliys Toxicity Database (contains information about the structure and different types of toxicity for more than 150,000 compoimds from RTECS and other sources) and Leadscope Toxicity Database. Standardization of toxicity databases is designed to facilitate integration between different sources and to provide their quality. Since databases are often not compatible with each other, standardization initiatives (e g., controlled vocabularies) can help to combine their data [22]. 

Since 1987, a team of six Du Pont staff (a system analyst and five technical information speciaUsts) and twelve CAS staff (five chemists and seven system analysts) designed and built the database and converted 160,000 substances, abstracts and indexing records for over 112,000 documents, and a 26,000-term thesaurus to create SCION (Scientific Corporate Information Online). The database has the unique feature that both Du Pont proprietary files as well as publicly available files on STN International can be searched with the same command language, MESSENGER. SCION consists of a chemical file and a document file. 

This entry summarizes what chemical databases are, how they operate, gives examples of their contents, and a number of ways that they may be used. It provides guidance in the selection of already constructed databases and search software ( what information is available ), in the expectation of functionality ( what can I do with it ), and ideas about how these may be used in the targeted design of small organic compounds ( why would I want to use it ). The majority of software and databases described are commercially available or accessible. Although research and proprietary efforts are described, an emphasis is maintained on commercial products because of their widespread availability, research utility, commercial success, and well characterized performance. Links to related entries will be cited when discussed in the text. 

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