Various computer programs for organic synthesis design greatly assist chemists in the task of synthesizing chemical compounds. Despite the value of such programs, however, their common and collective failing is that they disrupt the chemists' natural flow of thought, by interrupting their concentration on chemistry and repeatedly forcing them to attend to computing. This problem originates in the lack of a chemist's view among the various programs in the process of design. A new idea called hypergraph, with the concept of perspective in design, is proposed as a solution to the problem. The idea is designed to represent a dynamic perspective view over a graph-structured object, such as a chemical structure, and to support a perspective-oriented shift of view during organic synthesis design. An example of precursor generation for organic reaction design is presented to illustrate the desired capabilities of hypergraph during designing. The goal of the research is to create a modelling environment in which the processing of creative ideas is enhanced: for example, in organic synthesis design.
Similar content being viewed by others
References
Conklin, J. (1987) Hypertext: an introduction and survey. IEEE Computer, 20(9), 17–41.
Fieser, L. F. and Fieser, M. (1957) Introduction to Organicb Chemistry, Maruzen, Tokyo.
Gasteiger, J. (1982) Computer-assisted synthesis design. Chemistry and Industry (Milan), 64, 714–721.
Hendrickson, J. B., Braun-Keller, E. and Toczko, G. A. (1981) A logic for synthesis design. Tetrahedron, 37 (Supplement 1), 359–370.
Ito, T. and Fukuda, S. (1994) Hypergraph approach to organic synthesis. Journal of JSAI, 9(6), 890–898 (in Japanese).
Ito, T. and Fukuda, S. (1995) Browsing methodology for design support system. Concurrent Engineering: Research and Applications, 3 (1), 13–20.
Lindsay, R. K., Buchanan, B. G., Feigenbaum, E. A. and Lederberg, J. (1993) DENDRAL: a case study of the first expert system for scientific hypothesis formation. Artificial Intelligence, 61, 209–261.
Lynch, M. F., Harrison, J. M., Town, W. G. and Ash, J. E. (1971) Computer Handling of Chemical Structure Information, McDonald, London.
McCracken, D. and Akscyn, R. M. (1984) Experience with the ZOG human-computer interface system. International Journal of Man-Machine Studies, 21, 293–310.
Nakayama, T. (1991) Computer-assisted knowledge acquisition system for synthesis planning. Journal of Chemical Information and Computer Sciences, 31, 495–503.
Nielsen, J. (1990) The art of navigating through hypertext. Communications of the ACM, 33(3), 296–310.
Pensak, D. A. and Corey, E. H. (1977) LHASA — logic and heuristics applied to synthetic analysis, ACS Symposium Series, 61, 1–32.
Smith, E. J. (1968) Wiswesser Line Formula Chemical Notation, McGraw-Hill, New York.
Wipke, W. T., Ouchi, G. I. and Krishnan, S. (1978) Simulation and evaluation of chemical synthesis - SECS. Artificial Intelligence, 11, 173–193.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Ito, T., Fukuda, S. A hypergraph and perspective approach to organic synthesis design. J Intell Manuf 7, 515–525 (1996). https://doi.org/10.1007/BF00122840
Issue Date:
DOI: https://doi.org/10.1007/BF00122840