Abstract
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.
Preview
Unable to display preview. Download preview PDF.
References
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.
W. Kinzel (1985), “Learning and Pattern Recognition in Spin Glass Models”.
D. E. Rumelhart & J. L. McClelland (1986), “Parallel Distributed Processing: Explorations in the Microstructure of Cognition”, Vol 1, MIT Press, Cambridge, MA.
L. Steels, “Artificial Intelligence and Complex Systems”, AI-MEMO 88-2, AI lab VUB, Brussels.
S. Kirkpatrick, G. D. Gelatt & M. P. Vechi (1983), “Optimisation by Simulated Annealing”, Science, Volume 22, No. 4598, May.
Organic Reactions Accessed by Computer, ORAC Ltd., Leeds, UK.
Reaction ACCess System, Molecular Design Ltd., San Leandro, CA.
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.
SYNLIB (SYNthesis LIBrary), Distributed Chemical Graphics Inc., Meadowbank, PA.
D. F. Chodosh (1986), “Synthesis Library” pp. 118–145. in “Modern Approaches to Chemical Reaction Searching”, P. Willet Ed., Gower Publishing, Brookfield V.T.
E. J. Corey, A. K. Long & S. D. Rubenstien (1995), “Computer-Assisted Analysis in Organic Synthesis”, Science, 228, 408.
E. J. Corey (1971), “Computer-Assisted Analysis of Complex Synthetic Problems”, Quart. Rev. Chem. Soc. 25, 455.
D. H. Pensak & E. J. Corey (1977), “Computer Assisted Organic Synthesis”, ACS Symp. Ser. 62, 1–32, 1977
J. Bauer (1989), “IGOR2, a Program for Generating New Reactions and Molecular Structures”, Tetrahedron Comput. Methodol. 2, 269.
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.
J. B. Hendrickson (1990), “The Use of Computers for Synthetic Planning”, Angew. Chem. 102, 1328.
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.
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.
P. J. Courtois, “On Line and Space Decomposition of Complex Structures”, Comm. of the ACM, Volume 28, no.6.
F. Glover & M. Laguna (1993), Tabu Search, Chapter 3 in “Modern Heuristic Techniques”, Blackwell Scientific, Oxford.
D.E. Goldberg, “Genetic Algorithms in Search, Optimisation and Machine Learning”, Addison-Wesley, Reading, MA.
Author information
Authors and Affiliations
Editor information
Rights and permissions
Copyright information
© 1996 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Cartwright, H.M., Hopkins, J.A. (1996). Evolutionary design of synthetic routes in chemistry. In: Fogarty, T.C. (eds) Evolutionary Computing. AISB EC 1996. Lecture Notes in Computer Science, vol 1143. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0032770
Download citation
DOI: https://doi.org/10.1007/BFb0032770
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-61749-5
Online ISBN: 978-3-540-70671-7
eBook Packages: Springer Book Archive