Chemical information computing systems databases

To deal with the flood of information— chemical, biological, and clinical—it became essential over the years to develop chemical information computing systems (i.e., chemical and reaction database systems) from which the chemist and biologist could obtain up-to-... 

The U.S. government, a primary sponsor of scientific and technological developments that fostered the computer and communications technologies needed by the on-line database industry, also sponsored database development projects, information usage studies, and combined computer database development—usage projects. The successors of some of these projects continue to be prominent and include DIALOG, MEDLINE, BRS, LEXIS, and the Chemical Abstracts Registry System. 

GORE. The CORE Electronic Chemistry Library is a joint project of Cornell University, OCLC (On-line Computer Library Center), Bell Communications Research (Bellcore), and the American Chemical Society. The CORE database will contain the full text of American Chemical Society Journals from 1980, associated information from Chemical Abstracts Service, and selected reference texts. It will provide machine-readable text that can be searched and displayed, graphical representations of equations and figures, and full-page document images. The project will examine the performance obtained by the use of a traditional printed index as compared with a hypertext system (SUPERBOOK) and a document retrieval system (Pixlook) (6,116). 

SANSS. 1990. Structure and Nomenclature Search System. Chemical Information System (CIS) computer database. 

TST, and/or MD simulations (the choice depends mainly on whether the process is activated or not). The creation of a database, a lookup table, or a map of transition probabilities for use in KMC simulation emerges as a powerful modeling approach in computational materials science and reaction arenas (Maroudas, 2001 Raimondeau et al., 2001). This idea parallels tabulation efforts in computationally intensive chemical kinetics simulations (Pope, 1997). In turn, the KMC technique computes system averages, which are usually of interest, as well as the probability density function (pdf) or higher moments, and spatiotemporal information in a spatially distributed simulation. 

HWeS Hazardous Waste Computer System National Safety Council P.O. Box 11933 Chicago, IL 60611 (800) 621-7619 (312) 527 1800 Tracks waste from collection to treatment. Database of 2,600 common chemicals which provides the EPA number for each chemical, DOT ciassincation for hazardous waste transport, and permit information. Templates for all required forms, labels, and notices. 

A number of software and database vendors provide programs and database systems to implement representation, registration, and searching of chemical information in a corporate environment. Some of these vendors have smaller personal chemical database systems that support registration and searching on a personal computer. A handful of academic and public domain systems are also available. Finally, an increasing number of chemical information systems are being made available on... 

Chemical Abstracts A major source of chemical information worldwide entered through an extensive system of indexes or a computer database. 

It is often stated that MC methods lack real time and results are usually reported in MC events or steps. While this is immaterial as far as equilibrium is concerned, following real dynamics is essential for comparison to solutions of partial differential equations and/or experimental data. It turns out that MC simulations follow the stochastic dynamics of a master equation, and with appropriate parameterization of the transition probabilities per unit time, they provide continuous time information as well. For example, Gillespie has laid down the time foundations of MC for chemical reactions in a spatially homogeneous system.f His approach is easily extendable to arbitrarily complex computational systems when individual events have a prescribed transition probability per unit time, and is often referred to as the kinetic Monte Carlo or dynamic Monte Carlo (DMC) method. The microscopic processes along with their corresponding transition probabilities per unit time can be obtained via either experiments such as field emission or fast scanning tunneling microscopy or shorter time scale DFT/MD simulations discussed earlier. The creation of a database/lookup table of transition... 

Chapter 12 discusses more fully the ways in which client programs can interface with the database. The intent is to show how you might integrate a relational database into an existing suite of programs or design and implement a new computer system for chemical information. 

Computer-based chemical information systems are now widely used for the storage and retrieval of chemical structure information. Efficient searching algorithms are available which allow structure-based searches to be carried out on databases containing many thousands, or even millions, of chemical compounds. In addition, the ease with which machine-readable structural data can be manipulated has led to a wide range of related activities, such as computer-aided s)uithesis design and studies of quantitative structure-activity relationships (QSAR). ... 

Figure 1 shows a schema for an ideal distributed chemical information system. Several authors in this book refer to the need for standard interfaces. Ultimately, the personal computer will provide the graphics interface not only to personal computer databases but also to company databases running on the company mainframe, and possibly also through the same network to public hosts, so that the chemist using a personal workstation will be able to create queries which can be addressed to local files, company files and public files. Soon, chemical databases will be available on Compact Disk Read Only Memory (CD-ROM) searchable by both substructure and text. These too fit into the scheme of Figure 1. Databases such as infra-red spectra libraries will have structure-searchable components either on the personal computer or on the laboratory instrument and will also be used through the same graphical interface.

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