Evolutionary design of synthetic routes in chemistry

  • Hugh M. Cartwright
  • Julie A. Hopkins
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 1143)


The development of new synthetic routes to chemicals of value is a crucial industrial task. It requires an understanding of the underlying chemistry, but, where the proposed synthesis consist of many individual steps, there is also a combinatorial difficulty to be solved. This paper discusses the use of a modified ant system algorithm to tackle the synthetic design problem.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    J. H. Holland (1975), “Adaptation in Natural and Artificial Systems: An Introductory analysis with Applications in Biology, Control and Artificial Intelligence”, University of Michigan Press, Ann Arbor.Google Scholar
  2. 2.
    W. Kinzel (1985), “Learning and Pattern Recognition in Spin Glass Models”.Google Scholar
  3. 3.
    D. E. Rumelhart & J. L. McClelland (1986), “Parallel Distributed Processing: Explorations in the Microstructure of Cognition”, Vol 1, MIT Press, Cambridge, MA.Google Scholar
  4. 4.
    L. Steels, “Artificial Intelligence and Complex Systems”, AI-MEMO 88-2, AI lab VUB, Brussels.Google Scholar
  5. 5.
    S. Kirkpatrick, G. D. Gelatt & M. P. Vechi (1983), “Optimisation by Simulated Annealing”, Science, Volume 22, No. 4598, May.Google Scholar
  6. 6.
    Organic Reactions Accessed by Computer, ORAC Ltd., Leeds, UK.Google Scholar
  7. 7.
    Reaction ACCess System, Molecular Design Ltd., San Leandro, CA.Google Scholar
  8. 8.
    W. T. Wipke, J. Dill, D. Hounshell, T. Moock, D. Grier (1986), “Exploring Reactions with REACCS”, pp. 92–117 in “Modern Approaches to Chemical Reaction Searching”, P. Willet Ed., Gower Publishing, Brookfield V.T.Google Scholar
  9. 9.
    SYNLIB (SYNthesis LIBrary), Distributed Chemical Graphics Inc., Meadowbank, PA.Google Scholar
  10. 10.
    D. F. Chodosh (1986), “Synthesis Library” pp. 118–145. in “Modern Approaches to Chemical Reaction Searching”, P. Willet Ed., Gower Publishing, Brookfield V.T.Google Scholar
  11. 11.
    E. J. Corey, A. K. Long & S. D. Rubenstien (1995), “Computer-Assisted Analysis in Organic Synthesis”, Science, 228, 408.Google Scholar
  12. 12.
    E. J. Corey (1971), “Computer-Assisted Analysis of Complex Synthetic Problems”, Quart. Rev. Chem. Soc. 25, 455.Google Scholar
  13. 13.
    D. H. Pensak & E. J. Corey (1977), “Computer Assisted Organic Synthesis”, ACS Symp. Ser. 62, 1–32, 1977Google Scholar
  14. 14.
    J. Bauer (1989), “IGOR2, a Program for Generating New Reactions and Molecular Structures”, Tetrahedron Comput. Methodol. 2, 269.Google Scholar
  15. 15.
    W. L. Jorgensen, E. R. Laird, A. J. Gushurst, J. M. Fleischer, S. A. Gother, H. E. Helson, G. D. Paderes & S. Sinclair (1990), “CAMEO: a Program for the Logical Prediction of the Products of Organic Reactions”, Pure Appl. Chem. 62, 1921.Google Scholar
  16. 16.
    J. B. Hendrickson (1990), “The Use of Computers for Synthetic Planning”, Angew. Chem. 102, 1328.Google Scholar
  17. 17.
    N. R. Franks, N. Gomez, S. Goss, J. L. Deneubourg (1991), “The Blind Leading the Blind in Army Ant Raid Patterns: Testing the Model of Self-Organisation”, Journal of Insect Behaviour, Volume 4, no.5.Google Scholar
  18. 18.
    M.Dorigo, L.M.Gamdardella (1995) “Ant-Q: A Reinforcement Learning Approach to Combinatorial Optimisation”, Technical Report IRIDIA/95-01, Universite Libre de Bruxelles, Belgium.Google Scholar
  19. 19.
    P. J. Courtois, “On Line and Space Decomposition of Complex Structures”, Comm. of the ACM, Volume 28, no.6.Google Scholar
  20. 20.
    F. Glover & M. Laguna (1993), Tabu Search, Chapter 3 in “Modern Heuristic Techniques”, Blackwell Scientific, Oxford.Google Scholar
  21. 21.
    D.E. Goldberg, “Genetic Algorithms in Search, Optimisation and Machine Learning”, Addison-Wesley, Reading, MA.Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1996

Authors and Affiliations

  • Hugh M. Cartwright
    • 1
  • Julie A. Hopkins
    • 2
  1. 1.Physical and Theoretical Chemistry LaboratoryOxford UniversityOxfordUK
  2. 2.Defence Research AgencyMalvernUK

Personalised recommendations