Chemical Databases Proprietary

Large pharmaceutical companies often have their own libraries of compounds, collected after decades of manual synthetic chemistry, which are used as starting points for random screening. In addition to these proprietary compounds, test compounds can be obtained commercially and are derived from the Fine Chemical Database. Usually, these chemicals are organic only partially soluble in water. The amount of organic solvent required to solubilize the chemical will often determine whether or not it can be evaluated in an aqueous-based assay. Random screening of broad compound collections or mixtures of natural products is a common method of seeking new chemical leads. 

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. ... 

Chemical Databases Chemical hbraries vary in natine, composition, and design, and each may serve one or more specific purposes. Compoimd collections used for virtual (in silica) screening include combinatorial libraries, commercial vendors compoimds, and natural products [14]. Molecular databases may contain hundreds, thousands, or even millions of molecules these may be existing chemicals, or they may be hypothesized compounds, e g., for later chemical synthesis. Libraries of existing compounds may be commercial, public domain, or proprietary. 

MACCS-II is a proprietary product of Molecular Design Limited, 2132 Farallon Drive, San Leandro, CA 94577, U.S.A. See Ahrens, E.K.F. Customisation for Chemical Database Applications . In Chemical Structures The International Language of Chemistry Warr, W.A., Ed. Springer-Verlag Heidelberg, 1988 pp. 97-111. 

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. 

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]. 

Hazardous chemical management system implemented on a proprietary database package. 

Process Safety Incident Database Center for Chemical Process Safety (CCPS)/American Institute of Chemical Engineers (AIChE) Proprietary - unavailable... 

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... 

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

It is illuminating to examine the evidence on how capital markets reflect the chemical players fundamental value creation. The analysis below employs a variety of new analytic approaches and makes use of an exhaustive proprietary performance database for the chemical industry. 

Source McKinsey proprietary chemicals long-term performance database (CLTPD) Fig. 8.4 ROIC decomposition of specialty chemicals. 

The validation process enabled the Danish EPA to state that, the (QSAR) models used here are now so reliable that they are able to predict whether a given substance has one or more of the properties selected with an accuracy of approximately 70-85%. In addition to the use described above, the Danish EPA has developed a QSAR database that contains predicted data on more than 166,000 substances (OSPAR Commission, 2000). The Danish EPA used a suite of commercially available and proprietary QSARs for environmental and human health endpoints (see those listed in Table 19.5). The predictions were made off-line and were stored in a database (derived from the CHEM-X software). The database was searchable by Chemical Abstract Service (CAS) number or chemical name. Only discrete organic chemicals can be stored in the database. 

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