Corporate database information

Geological Survey of Western Australia has combined its regional geochemical data with other lithogeochemical information in a corporate database, and delivered the data via a customised web application which combines... 

The greatest benefit of RACHEL S component extraction method is that a massive property index of the entire corporate database is created. Along with the atomic coordinates of each component, a wealth of chemical information characterizing each building block is stored. Data such as the size of the component, atom composition, connectivity, ring structure, and electrostatic charges are included. As such, a means of rapidly cross-referencing chemical components on demand is available. 

The software utilizes a wide variety of information contained in corporate databases to identify interesting compounds with lead-like features. These features of a compound are grouped into several categories and are combined to create scores that define fairly independent measures of a compound s suitability for follow-up evaluation. These scores are then combined to create a composite score that weights the features according to project team objectives. 

Most corporate databases of chemical compounds (libraries) are of the 2D type. The databases are managed using software that allows fast registration of new structures, fast retrieval of previously stored compounds, and fast substructure searching. (For more information about chemical database management software, see www.mdl.com or www.daylight.com.)... 

Compound name and location in a 96-well plate are provided in the form of an Excel spreadsheet. The software then accesses the corporate database and retrieves the empirical formula for each compound (Figure 13.2). Expected mass-to-charge ratio miz) values for the [M -+ H]+ or [M — HJ ions are calculated and take into account that the formula may represent a salt form. Sample information along with the list of expected m/z values... 

Figure 13.11. Database comparison histograms to illustrate an optimal diverse database selection (upper panel), a highly redundant database selection (middle panel), and a database selection with loss of information (lower panel). The left column show simplified representations of databases as distribution of molecules (filled circles) in an arbitrary 2D molecular property space. In the middle left column, idealized self-similar histograms are given, while the plots in the middle right column show plots obtained by comparing the database subset to the entire database. The right column refers to plots obtained by comparison to a corporate database. Dotted vertical lines indicate the similarity radius for a particular descriptor.

EPA. 1986f. National body-burden database Chemicals identified in human biological media, 1984. Report to U.S. Environmental Protection Agency, Office of Toxic Substances, Exposure Evaluation Division, Washington, DC, by Science Applications International Corporation, Public Information and Presentations, Oak Ridge, Tennessee. EPA/560-5-84/003. 

Concern for IP protection involves other things as well. Under no circumstances, should a scientist take a lab book with him at the end of the day in order to work on it at home. Although the intention is good, it can be lost or—employing just a little paranoia here—seen by others. Access to corporate databases is highly regulated too. Employers don t like the idea that proprietary information can be readily removed on a CD or thumb drive and may have rules against it. Many companies allow employees to have remote access to their e-mails, but few allow easy offsite access to sensitive databases. Sometimes, it s very convenient to be able to work on a paper or presentation at home, and this is often allowed, but one needs to check and abide by the rules. 

They make information sharing difficult. As a result, islands of uncontrolled information threaten one of our greatest assets - corporate databases. Moreover, it is difficult and costly to extract and merge data from multiple closed systems, a frequently requested need. 

Queries Queries are the information retrieval requests you make to the database. Your queries are all about the information one is trying to gather finm the stored information in a database. For example, retrieving all the details of a molecule from a corporate database using its name is also a querying procedrrre. 

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