Chemical information manager

W. J. SUis esseT,AEine-Formula Chemical Notation, Thomas Y. CroweU Co., New York, 1954. E. G. Smith and P. A. Baker, The Wiswesser Eine-Formula Chemical Notation (lELiV), 3rd ed.. Chemical Information Management, Inc. (CIMI), Cherry Hill, N.J., 1975. 

W. Warr and C. Suhr, Chemical Information Management, VCH Pubhshers, New York, 1992. 

In fact, Chemoinformatics is a generic term that encompasses the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. Related terms of chemoinformatics are cheminformatics, chemi-informatics, chemometrics, computational chemistry, chemical informatics, and chemical information management/science. 

LIMS have become more sophisticated and recently have been combined with two newly developed systems, the chemical information management system (CIMS), which searches for, manipulates, and stores chemical structures, reactions, and associated data, and the analytical information management system (AIMS), which acts as a central repository for instrumental data (e.g., chromatograms). 

National Research Center for Environmental and Hazardous Waste Management, 2004. Report on the statistic of imported dangerous chemicals 2003. Chemical Information Management Unit, Chulalongkorn University, Bangkok, p. 21. 

Smith EG, Baker PA (1975) The Wisswesser line-formula chemical notation (WLN), Chemical Information Management Inc., Cherry Hill, New Jersey Vollmer J (1983) J Chem Ed 60 192... 

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. 

The history of chemical information management parallels the history of computers. It can be roughly viewed in terms of decades of development (Fig. 9.2). 

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-... 

Many chemical information management systems, especially modeling programs, permit a... 

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-... 

W. Warr and C. Suhr, Chemical Information Management, Wiley, New York, 1992 W. Warr, Ed., Chemical Structures. The International Language of Chemistry, Springer-Ver-lag. New York, 1988 IT. Warr, Ed, Chemical Structures 2. The International Language cf Chemistry, Springer-Verlag, New York, 1993. 

Smith, E.G. and Baker, P.A. (1975). The Wiswesser Line-Formula Chemical Notation (WLN). Chemical Information Management, Cherry Hill (NJ). 

Oprea. T. L. et ul. Chemical information management in drug discovery optimizing the computational und combinatorial chemistry inter-facc.s. J. Mol. Model. Graph. 18 512-524. 20(X). 

Oprea, T.I., Gottfries, J., Sherbukhin, V, Svensson, P. and Kuhler, T.C. (2000) Chemical information management in drug discovery optimizing the computational and combinatorial chemistry interfaces./. Mol. Graph. Model, 18, 512-524. 

A number of commercial systems that were available at the time were evaluated. Several failed to meet all criteria, due to a lack of U.S. installations and/or U.S.-based system support groups. Those that failed were DARC/Questel, Telesystemes, Paris, France the NIH-EPA Chemical Information System CHEMPIX, developed by Moreaux of Roussel-Uclaf and marketed by Chemical Information Management Inc. and SYNLIB, marketed by Smith Kline Beckman. The Upjohn COUSIN system, developed by Dr J Howe, was not commercially available. Chemical Abstracts Service (CAS) private file support was considered too expensive. Security with the CAS file was also a concern of MSDRL since it could not be brought in-house. 

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