Skip to main content
SpringerLink
Log in

EROS A computer program for generating sequences of reactions

  • Conference paper
  • First Online:
Book cover Organic Compunds

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 74))

Abstract

A computer program has been developed which automatically generates sequences of chemical reactions. As reactions are treated quite formally, all conceivable reactions are obtained irrespective of whether they axe already known or are without precedence. This program is especially useful for planning organic syntheses and fox generating the products of starting materials. The system is in very active development but the present version can already serve as a tool for the chemist in studying problems of immediate interest. Examples for applications are given to demonstrate the flexibility and performance of the program.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Corey, E. J., Orf, H. W., Pensak, D. A.: J. Amer. Chem. Soc. 98, 210 (1976), and earlier references

    CAS  Google Scholar 

  2. Wipke, W. T., Gund, P.: J. Amer. Chem. Soc. 98, 8107 (1976), and preceding papers

    Article  CAS  Google Scholar 

  3. Gelernter, H., Sridharan, N. S., Hart, H. J., Yen, S. C., Fowler, F. W., Shue, H. J.: Topics Curr. Chem. 41, 113 (1973)

    CAS  Google Scholar 

  4. Dugundji, J., Ugi, I.: Topics Curr. Chem. 39, 19 (1973)

    CAS  Google Scholar 

  5. Ugi, I., Gillespie, P.: Angew. Chem. 83, 980, 982 (1971); ibid. Internat. Edit. 10, 914, 915 (1971)

    Google Scholar 

  6. Ugi, I., Gillespie, P. D., Gillespie, C.: Trans. N. Y. Acad. Sci. 34, 416 (1972)

    CAS  Google Scholar 

  7. Brandt, J., Friedrich, J., Gasteiger, J., Jochum, C., Schubert, W., Ugi, I.: Angew. Chem., in preparation

    Google Scholar 

  8. Brandt, J., Friedrich, J., Gasteiger, J., Jochum, C., Schubert, W., Ugi, I.: Proc. ACS-Meeting, New York, April 1976

    Google Scholar 

  9. Brandt, J., Friedrich, J., Gasteiger, J., Jochum, C., Schubert, W., Ugi, I.: Proc. III. Intern. Conf. on Computers in Chemical Research, Education, and Technology, Caracas, Venezuela, July 1976

    Google Scholar 

  10. Blair, J., Gasteiger, J., Gillespie, C., Gillespie, P., Ugi, I., in: Computer representation and manipulation of chemical information (ed. W. T. Wipke, S. Heller, R. Feldmann, E. Hyde, Wiley). New York 1974

    Google Scholar 

  11. Blair, J., Gasteiger, J., Gillespie, C., Gillespie, P. D., Ugi, I.: Tetrahedron 30, 1845 (1974)

    Article  CAS  Google Scholar 

  12. Ugi, I., Gasteiger, J., Brandt, J., Brunnert, J. F., Schubert, W.: IBM-Nachr. 24, 185 (1974)

    Google Scholar 

  13. Ugi, I.: IBM-Nachr. 24, 180 (1974)

    Google Scholar 

  14. Review Articles: Thakkar, A. J.: Topics Curr. Chem. 39, 3 (1973)

    CAS  Google Scholar 

  15. Bersohn, M., Esack, A.: Chem. Rev. 76, 269 (1976)

    Article  CAS  Google Scholar 

  16. Bersohn, M.: Bull. Chem. Soc. Japan, 45, 1897 (1972)

    CAS  Google Scholar 

  17. Esack, A., Bersohn, M.: J. C. S. Perkin I, 2463 (1974)

    Google Scholar 

  18. Barone, R., Chanon, M., Metzger, J.: Rev. Inst. Fr. Pet. 28, 771 (1973)

    CAS  Google Scholar 

  19. Blower, P. E., Jr., Whitlock, H. W., Jr.: J. Amer. Chem. Soc. 98, 1499 (1976)

    Article  CAS  Google Scholar 

  20. Weise, A.: Z. Chem. 15, 333 (1975)

    CAS  Google Scholar 

  21. Yoneda, Y.: private communication

    Google Scholar 

  22. Bart, J. C. J., Garagnani, E.: Z. Naturforsch. 31b, 1646 (1976)

    CAS  Google Scholar 

  23. Gasteiger, J.: in preparation

    Google Scholar 

  24. Cox, J. D., Pilcher, G.: Thermochemistry of organic and organometallic compounds. London: Academic Press 1970

    Google Scholar 

  25. Benson, S. W.: Thermochemical kinetics. Second Edit. New York: Wiley 1976

    Google Scholar 

  26. S. W. Benson, et al.:Chem. Rev. 69, 279 (1969)

    Article  CAS  Google Scholar 

  27. Allen, T. L.: J. Chem. Phys. 31, 1039 (1959)

    CAS  Google Scholar 

  28. Kalb, A. J., Chung, A. L. H., Allen, T. L.: J. Amer. Chem. Soc. 88, 2938 (1966)

    Article  CAS  Google Scholar 

  29. Pihlaja, Kankare, J.: Acta Chem. Scand. 23, 1745 (1969)

    CAS  Google Scholar 

  30. Pihlaja, K.: Acta Chem. Scand. 25, 451 (1971)

    CAS  Google Scholar 

  31. Pihlaja, K., Tuomi, M. L.: Acta Chem. Scand. 25, 465 (1971)

    CAS  Google Scholar 

  32. Jochum, C., Gasteiger, J.: J. Chem. Inf. Comput. Sci. 17, 113 (1977)

    Article  CAS  Google Scholar 

  33. Lynch, M. F., Harrison, J. M., Town, W. G., Ash, J. E.: Computer handling of chemical structure information. London: Macdonald 1971

    Google Scholar 

  34. Smith, E. J.: The Wiswesser line-formula chemical notation. New York: McGraw-Hill 1968

    Google Scholar 

  35. Feldmann, R. J., in: Computer representation and manipulation of chemical information (eds. W. T. Wipke, S. R. Heller, R. J. Feldmann, E. Hyde). London: Wiley 1974, p. 55

    Google Scholar 

  36. Feldmann, R. J., Gasteiger, J., Schubert, W., Thoma, J.: in preparation

    Google Scholar 

  37. Gasteiger, J., Schubert, W., Thoma, J.: unpublished results

    Google Scholar 

  38. Viehe, H. G.: Angew. Chem. 77, 768 (1965)

    CAS  Google Scholar 

  39. Wasserman, H. H., Adickes, H. W., deOchoa, O. E.: J. Amer. Chem. Soc. 93, 5586 (1971)

    CAS  Google Scholar 

  40. We thank Dr. H. Nickelsen, Hoechst AG, for drawing our attention to that problem

    Google Scholar 

  41. Moore, E. P., Jr., U. S. Pat. 3.322.826 (1967)

    Google Scholar 

  42. Hill, R. E., Spenser, I. D.: Can. J. Biochem. 51, 1412 (1973)

    CAS  Google Scholar 

  43. Review: Plaut, G. W. E., Smith, C. M., Alworth, W. L.: Ann. Rev. Biochem. 43, 899 (1974) We thank Dr. Palm, University of Würzburg, for making us aware of that reference.

    CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Institut für Organische Chemie der Technischen Universität München, Deutschland

    Johann Gasteiger & Clemens Jochum

Authors
  1. Johann Gasteiger
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Clemens Jochum
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

Copyright information

© 1978 Springer-Verlag

About this paper

Cite this paper

Gasteiger, J., Jochum, C. (1978). EROS A computer program for generating sequences of reactions. In: Organic Compunds. Topics in Current Chemistry, vol 74. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0050147

Download citation

  • DOI: https://doi.org/10.1007/BFb0050147

  • Received:

  • Published:

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-08633-8

  • Online ISBN: 978-3-540-35945-6

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation