Chemical Databases Management

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.)... 

Chemical Database Management Software TimTec 254 http //software.timtec.net/... 

It would be pure speculation to estimate the impact of changes in hardware and operating systems on chemical information management. Presently, Sun Microsystems is probably the dominant Unix system in chemical database management, largely because of their network presence and their support of Java. Microsoft has released their Windows XP operating system, which merges the Win-... 

Actually, chemoinformatics is not only related to drug design, but embraces under a unique umbrella all the classical chemical disciplines such as organic chemistry, analytical chemistry, physical chemistry, theoretical chemistry, medicinal chemistry, environmental chemistry, chemometrics, and so on, and more recent fields such as web-chemistry, chemical database managements, and library searching. 

Information from a publication in the Journal of Medicinal Chemistry has been used to illustrate some potential applications of the Chemist s Personal Software Series, ranging from chemical database management to mini/mainframe database access to report generation. ChemBase, ChemTalk, ChemHost and ChemText work together to provide a complete workstation information management system. 

D chemical structure drawing on Macintosh. ChemWindow for 2D chemical structure drawing. C-13 NMR module for predicting chemical shifts. MS Calculator for obtaining empirical formulas from masses. SciWords for spell checking. Art of Science clip art. Entropy for chemical database management. PCs (DOS and Windows) and Macintosh. 

Working smart means having a complete solution at your fingertips. Which is why you owe it to yourself to check out what ISIS SUt Table from MDL Information Systems, Inc. has to offer. To stan with, ISIS S-AR Table comes bundled with IMS/Base. a full-functioned chemical database manager,ybr about the same price as the competition cbargjesfora SAR table ap dication ahne Take a look at what ISIS SAR Table can do for you. 

Andrews, J.D., Guner, O.F., Hughes, D.W., Miller, M.A., Rock, C.A. Using a Three-dimensional Chemical Database Management System to Store and Analyse the results of Molecular Dynamics Studies . Paper presented at the 199th National Meeting of the American Chemical Society, Boston, April 1990. 

In a chemical documentation system, each substance must be characterized by a unique name. This unique name is used for storage, retrieval, and comparison of che-mical compounds. The nomenclature systems used by humans to communicate chemical information are not fit for computer manipulation, and special chemical structure representations are developed for chemical database management and searching (see Structure and Substructure Searching and Structure Databases). 

MDL Information Systems, Inc. MDL provides modular software systems for managing chemical information, as weU as related molecular and reaction databases for use with the software. MDL s database management programs, MACCS-II and REACCS, provide access to compound and reaction databases and also have the capabiHty to manage user-created databases (37). Although MDL is not considered to be an on-line database vendor, it is mentioned here because of the value of its information products and services to the chemical industry. 

MAECIS contains five major sections that are integrated into a single system. At its center is a database management system that handles the storage and updating of data and chemical structures. Associated with this section is an information retrieval section that allows one to search the database for specific information composed of any combination of data and/or substructures. Once information is retrieved, it can be displayed on a computer terminal or sent to a printer for hardcopy output using the display section of MAECIS which includes the ability to display chemical structures in various formats. The final two sections of MAECIS allow for the manipulation of chemical structures and the calculation of various molecular properties that are related to chemical structures. 

Finally, for routine applications, our software provides a database management system called BASIS for storage and manipulation of chemical information. BASIS can access generally available spectral libraries from three different spectroscopic techniques (MS, H-NMR and F13C-NMR, IR), and permits the creation of new libraries. For structure elucidation and substructure search of unknown compounds, library search algorithms allow the retrieval of identical and structurally similar spectra. 

Accord Enterprise Informatics (AEI) products integrate to offer an Oracle-based enterprise-wide solution for chemical information management. These products draw on the power of the Accord Chemistry Engine and Oracle databases to store, search, and analyze chemical structures, related biological and chemical data, experimental results, and registration information. 

Stanley V. Kasparek, Computer Graphics and Chemical Structures Database Management Systems, CAS Registry, Chembase, REACCS, MACCS-II, Chemtalk, Wiley, New York, 1990. 

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