Chemical Structure Association

The DENDRAL project initiated in 1964 at Stanford was the prototypical application of artificial intelligence techniques - or what was understood at that time under this name - to chemical problems. Chemical structure generators were developed and information from mass spectra was used to prune the chemical graphs in order to derive the chemical structure associated with a certain mass spectrum. 

The initial and primary decomposition product for BPDA-PDA is a negative ion fragment with m/z = 229. The chemical structure associated with the 229 ion has not yet been assigned. Product-formation by pyrolysis decomposition of... 

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. 

Law Five (ab)c = a(bc) (associative law of multiplication). The two rules are adopted to eliminate ambiguous cases. Rule 1 complex elements must be broken down into their fundamental counterparts and then reacted and rule 2 a reaction in a series of reactions joins the new polymer to the next element on the right. Thus we have Equations 28, 29, 30, 31, and 32. Finally, in conformity with Law Five, we have Equations 33 and 34. The chemical structures associated with Equations 28, 29, and 30 are shown in Figure 2. 

Lobanov, V. and Agrafiotis, D.K. A rational approach for combinatorial drug design. Paper presented at the Chemical Structure Association/Molecular Graphics and Modelling Conference on Computational Approaches to the Design and Analysis ofCombinatorial Libraries , University of Sheffield, 14-16 April 1998. 

The Chemical Structure Association, available online at http /A w.chlan struct ]re.org/ c-cessed on September 10,2002. 

G.Nf. Dyson, Some New Concepts in Organic Chemical Nomendar ture, October 1976. Available from Dr. W.A. Warr of the Chemical Structure Association, c/o ICl Pharmaceuticals Division, Alderley Park, Macclesheld, Cheshire SKIO 4TG, England. 

A biosignature is a chemical signature that can be observed from a distance that signals the presence of living organisms. These could include complex chemical structures associated with life forms or accumulated quantities of biomass or waste. 

It is a particular pleasure for me to see so many here who have an association with the Department of Information Studies in Sheffield. There are current and former students or researchers, collaborators, and others who are simply good friends. Janet Ash, my first research student in 1965, is here, still involved in the field. Bill Town, George Adamson, David Bawden, Peter Willett, George Vladutz, and John Barnard are here, and so too are all the current members of our chemical information research group. Peter Willett and I are grateful to the conference organisers and to the committee of the Chemical Structure Association, in particular, for the award of studentships which enable all of these to participate this week. 

Watson, D. Some Experiences with the DARC System. In Proceedings of the CNA(UK) Seminar on Chemical Structure Searching of the Published Literature Dareshury, UJC., 17-19 March 1980. Chemical Structure Association, 1982. 

This book constitutes the Proceedings of the conference Chemical Structures The International Language of Chemistry which was held at Leeuwenhorst Congress Centre, Noordwijkerhout in the Netherlands, between May 31 and June 4, 1987. The conference was jointly sponsored by the Chemical Structure Association, the American Chemical Society Division of Chemical Information, and the Chemical Information Groups of the Royal Society of Chemistry and the German Chemical Society. 

Gong J, Cai C, Liu X, Ku X, Jiang H, Gao D, Li H (2013) ChemMapper a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method. Bioinformatics 29(14) 1827-1829... 

The latest form of the ACD/NNMR version 2012 content database contains 9,780 chemical structures associated with over 22,000 N chemical shifts. Data continue to be extracted from the hterature on an ongoing basis and are checked according to a nrunher of stringent criteria. An individual compound record includes the chemical structure, ordinal hterature reference, one or more N chemical shifts, and, where available, associated heteronuclear-couphng constants. The latter data are, unfortunately, only infrequendy measured for N. These data can be searched hy diflerent parameters including structure, substructure, and chemical shift. This... 

Suhr, C von Harsdorf, E. Dethlefsen, W. Derwent s CPI and IDC s GREMAS Remarks on their Relative Retrieval Power with Regard to Markush Structures . In Proceedings of a Conference organised by the Chemic Structure Association at the University of Sheffield, England, 26-29 March 1984. 

Technical Secretary, SMD Subgroup of the Chemical Structure Association 46 Uppergate Road, Stannington, Sheffield S6 6BX, England... 

During the past few years interest has grown in the development of standard formats for the machine-readable presentation of chemical structures, and a few proposals have been published. One of these is the Standard Molecular Data (SMD) format, developed by a group of European chemical companies. Under the auspices of the Chemical Structure Association, a series of technical working groups have examined the original version of SMD format and proposed a number of revisions and extensions. This poster paper describes the revised version of the format using annotated examples, and discusses the areas where further extension is required. 

Chemical Structure Association sets up SMD Subgroup to control development pending formation of a new independent organisation. 

A mailing list is being maintained of those interested in the development of SMD Format. Anyone wishing to be included on it should contact the Secretary of the Chemical Structure Association. 

N. Fanner, J. Amoss, W. Farel, J. Fehribach, and C. Zeidner, in Chemical Structures The Universal Language of Chemistry , Proceedings of the Chemical Structure Association Conference, Nordwijkerhout, 1987, Springer-Verlag, Berlin, 1988, pp. 283-295. 

Chemical databases are databases containing encoded chemical structures associated with molecular and atomic data. Because the term database is often loosely used and ill-defined, it will be distinguished here from other forms of data compilation. 

M. Elder, in Proceedings of the CNA (UK) Seminar on Interconversion, University of Loughborough, 23 March 1982 , Chemical Structure Association, Sittingboume, 1982, pp. 50-68. 

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