CHEMICAL STRUCTURE INFORMATION SYSTEMS

J.M. Barnard, C.J. Jochum, S.M. Wel-ford, ROSDAL A universal structure/ substmcture representation for PC-host communication, in Chemical Structure Information Systems Interfaces Communication and Standards, WA. Warr (Ed.), ACS Symposium Series No. 400, American Chemical Sodety, Washington, DC, 1989, pp. 76- 81. 

Brown and others [12] describe the Merck, Sharp, and Dohme chemical structure information system which utilizes this approach. 

Eakin [13] describes the chemical structure information system at Imperial Chemical Industries Ltd., where registration is based on Wiswesser Line Notation. For connection tables, the unique, unambiguous representation is derived automatically, i.e., a single, invariant numbering of the connection table is algorithmically derived. 

Brown, H. D., Marianne Costlow, Frank A. Cutler, Albert N. DeMott, Walter B. Gall, David P. Jacobus, and Charles J. Miller, "The Computer-Based Chemical Structure Information System of Merck, Sharp and Dohme Research Laboratories," Journal of Chemical Information and Computer Sciences, 16(1), 5-10 (1976). 

Another searching capability is required by the need to find a partial structure or substructure in a database that includes generic structures. The ability to do a substructure search is standard in modem chemical structure information systems. The problem is more complicated when generic structures must be searched, yet even more necessary since the generic might represent millions of specific structures. The query in Fig. 8 is compared with the generic structure to find the set of specific structures. 

J. M. Barnard, C. J. Jochum and S. M. Welford, in Chemical Structure Information Systems. Interfaces, Communications, and Standards, ACS Symposium Series, 1989, 400, 76. 

Development of software for in-house chemical structure information systems has paralleled the development of public systems. One of the earliest commercially available systems for in-house use was the CROSSBOW system mentioned above. Initially the software was distributed by the developer, ICI Pharmaceuticals Division, but later Fraser Williams (Scientific Systems) Ltd assumed responsibility for marketing. This batch system was installed in some 25 locations and dominated the market until the late 1970s,... 

Impact of microcomputers on chemical structure information systems... 

Brown, H.D. Costlow, M. Cutler, F.A. Jr. DeMott, A.N. Gall, W.B. Jacobus, D.P. Miller, C.J. The Computer-Based Chemical Structure Information System of Merck Sharp and Dohme Research Laboratories . J. Chem. Inf. Comput. Sci. 1976,16, 5-10. 

IMPACT OF MICROCOMPUTERS ON CHEMICAL STRUCTURE INFORMATION SYSTEMS... 

Barnard, J.M. Jochum, C.J. Welford, S.M., A Universal Structure/Substructure Representation for PC-Host Communications . Chemical Structure Information Systems In ACS S3nnposium Series 400, American Chemical Society Washington, 1989 pp. 76-81. 

Chemical Structure Information Systems. Interfaces, Communication and Standards Warr, W.A., Ed. ACS Symposium Series 40 American Chemical Society Washington, 1989. 

Johnson, A.P. Burt, K. Cook, A.P. Higgins, K.M. Hopkinson, G.A. Singh, G. Integration and Standards Use of a Host Language Interface . In Chemical Structure Information Systems Interfaces, Communications and Standards, Warr, W.A., Ed. ACS S3nnposium Series No. 400, American Chemical Society Washington, 1989 pp. 50-58. 

Tautomerism is a state of equilibrium between two structural isomers that differ in the position of a mobile group, which is usually a hydrogen atom. Under normal conditions, interconversion between different tautomeric forms is rapid, and it is not possible to separate the individual tautomers, though in some cases they have been isolated and characterized at low temperatures. The difference between tautomerism and structural isomerism is one of degree, not of kind, and the particular problem which tautomerism poses for chemical structure information systems is the decision as to when different tautomers should be regarded as the same compound and when as different compounds there is also the problem of how they may be related to each other automatically. 

Chemical Structure Information Systems (CSIS) Chemical Names Compound Repository Transaction File Chemdata Enhancements Transaction Flle/Inventory Interaction... 

This system Is routinely Interfaced with the Chemical Structure Information System In order to provide compound profile data for users. This file not only gives an historical record for each compound, but also provides computer generated delivery forms with complete Identification, which accompany the samples to the testing site. This file Is updated dally. 

The Chemical Structure Information System has been partially described in 1976 (2) The complete network of the chemical and biological information systems, including Sample Repository Data Base, Transaction File Data Base, as well as Chemical Name Data Base, is described. 

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