Chemical database management systems

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. 

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. 

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

The dominance of MDL in compound database management can be illustrated by pointing out that another company. Daylight Chemical Information Systems, which markets database management systems and compound databases, is mentioned in CJACS a total of five times. A Daylight software product called DAYMENUS is mentioned only once, and that was in 1992. THOR, the current name of the database management system, is cited in four papers. 

In-house chemical information management systems began to emerge at some of the larger chemical and pharmaceutical firms. These included CONTRAST and SOCRATES at Pfizer, SYNLIB at SmithKline, COUSIN at Upjohn, MSDRL/CSIS at Merck, and CROSSBOW at ICI (27). The Chemical Abstracts database was made available online in 1967 (28). In 1980 this became CAS ONLINE. A compre-... 

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-... 

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. 

Upjohn, Pfizer, and Monsanto are examples of companies that have decided to continue to support their in-house developed chemical structure database management systems. 

Chemical database refers to a database management system (DBMS) with special features for treating molecules. 

By the time of writing, trends within the chemical/pharmaceutical industry and the computer industry have led to standards and de facto standards for software and hardware. These are influencing the new technology appropriate for the chemical/ pharmaceutical industry. The primary areas of this new technology are in computer hardware and operating systems, computer software environments, relational database management systems (RDBMS), computer networks and distributed systems, and chemistry. 

The construction of literature databases has been carried out after the format of the personal database system TOOL-IR-PDB/Orion, which was initially designed as the sub-system of the database management system TOOL-IR in the Computation Center of the University of Tokyo. This personalliterature database system has been applied to construct several chemical databases including those for solvent extraction, nuclear magnetic resonance spectroscopy, abstracts and preprints of some important domestic symposia held in Japan, etc. [3]. 

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. 

To register Du Pont chemicals in the new file, about 225 programs were needed to extract appropriate data from CIS and to convert them to CAS input format. This was no easy task. CIS was written before database management systems were available and, as a result, relevant data were scattered throughout the database in files linked by pointers and indexes, i.e., there was no single file to dump to retrieve relevant information. 

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