Skip to main content
SpringerLink
Log in

Computer-assisted synthesis and reaction planning in combinatorial chemistry

  • Published:
Perspectives in Drug Discovery and Design

Abstract

In combinatorial chemistry, hundreds of thousands of reactions are run in parallel, on beads, or simultaneously in solution. A careful planning of these reactions is therefore of paramount importance in order to influence the products obtained in these experiments. We present here three software systems that should assist the chemist in solving problems metin combinatorial chemistry: WODCA can be used for the planning of the synthesis of combinatorial libraries. EROS is designed to model the course of chemical reactions to predict their products. CORA is a tool to analyze series of reactions such as those contained in reaction databases to derive knowledge that can be used in designing and simulating chemical reactions.

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

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Ihlenfeldt, W.-D. and Gasteiger, J., Angew. Chem., 107 (1995) 2807; Angew. Chem. Int. Ed. Engl., 34 (1995) 2613.

    Google Scholar 

  2. http://www2.ccc.uni-erlangen.de/software/wodca.

  3. Gasteiger, J., Ihlenfeldt, W.-D., Fick, R. and Rose, J.R., J. Chem. Inf. Comput. Sci., 32 (1992) 700.

    Article  CAS  Google Scholar 

  4. Gasteiger, J. and Marsili, M., Tetrahedron, 36 (1980) 3219.

    Article  CAS  Google Scholar 

  5. Hutchings, M.G. and Gasteiger, J., Tetrahedron Lett., 24 (1983) 2541.

    Article  CAS  Google Scholar 

  6. Gasteiger, J. and Saller, H., Angew. Chem., 97 (1985) 699; Angew. Chem. Int. Ed. Engl., 24 (1985) 687.

    CAS  Google Scholar 

  7. Gasteiger, J. and Hutchings, M.G., J. Chem. Soc. Perkin Trans., 2 (1984) 559.

    Google Scholar 

  8. Gasteiger, J., In Jochum, C., Hicks, J. and Sunkel, J. (Eds.), Physical Property Prediction in Organic Chemistry, Springer Verlag, Heidelberg, 1988, pp. 119–138.

    Google Scholar 

  9. http://www2.ccc.uni-erlangen.de/software/petra.

  10. Pauwels, R., Andries, K., Desmyter, J., Schols, D., Kukla, M.J., Breslin, H.J., Raeymaeckers, A., Gelder, J., Woestenborghs, R., Heykants, J., Schellekens, K., Janssen, M.A.C., Clerq, E. and Janssen, P.A.J., Nature, 343 (1990) 470.

    Article  PubMed  CAS  Google Scholar 

  11. Gasteiger, J., Röse, P. and Saller, H., J. Mol. Graphics, 6 (1988) 87.

    Article  CAS  Google Scholar 

  12. Gasteiger, J., Saller, H. and Löw, P., Anal. Chim. Acta, 191 (1986) 111.

    Article  CAS  Google Scholar 

  13. Gasteiger, J., Schulz, K.-P. and Kredler, C., J. Chem. Inf. Comput. Sci., 33 (1993) 385.

    Article  CAS  Google Scholar 

  14. Schulz, K.-P. and Gasteiger, J., J. Chem. Inf. Comput. Sci., 33 (1993) 395.

    Article  CAS  Google Scholar 

  15. Simon, V., Gasteiger, J. and Zupan, J., J. Am. Chem. Soc., 115 (1993) 9148.

    Article  CAS  Google Scholar 

  16. Gasteiger, J. and Jochum, C., Top. Curr. Chem., 74 (1978) 93.

    Article  CAS  Google Scholar 

  17. Gasteiger, J., Hutchings, M.G., Christoph, B., Gann, L., Hiller, C., Löw, P., Marsili, M., Saller, H. and Yuki, K., Top. Curr. Chem., 137 (1987) 19.

    CAS  Google Scholar 

  18. Röse, P. and Gasteiger, J., Anal. Chim. Acta, 235 (1990) 163.

    Article  Google Scholar 

  19. Höllering, R., Gasteiger, J., Steinhauer, L., Schulz, K.-P. and Herwig, A., J. Chem. Inf. Comput. Sci., 2 (2000) 482.

    Article  CAS  Google Scholar 

  20. http://www2.ccc.uni-erlangen.de/software/eros.

  21. Gear, C.W., Numerical Initial Value Problems in Ordinary Differential Equations, Prentice Hall, Englewood Cliffs, NJ, 1971.

    Google Scholar 

  22. Press, W.H., Flannery, B.P., Teukolsy, S.A. and Vetterling, W.T., Numerical Recipies: The Art of Scientific Computing, Cambridge University Press, Cambridge, 1989.

    Google Scholar 

  23. Köckler, N., Numerische Algorithmen in Softwaresystemen, Teubner, Stuttgart, 1990.

    Google Scholar 

  24. Gasteiger, J., Comput. Chem., 2 (1978) 85.

    Article  CAS  Google Scholar 

  25. Gasteiger, J., Jacob, P. and Strauß, U., Tetrahedron, 35 (1979) 139.

    Article  CAS  Google Scholar 

  26. Gasteiger, J., Hondelmann, U., Röse, P. and Witzenbichler, W., J. Chem. Soc. Perkin Trans. 2, (1995) 193.

    Google Scholar 

  27. Chen, L. and Gasteiger, J., J. Am. Chem. Soc., 119 (1997) 4033.

    Article  CAS  Google Scholar 

  28. Satoh, H., Sacher, O., Nakata, T., Chen, L., Gasteiger, J. and Funatsu, K., J. Chem. Inf. Comput. Sci., 38 (1998) 210.

    Article  CAS  Google Scholar 

  29. Bunin, B.A., Plunkett, M.J. and Ellman, J.A., In Jung, G. (Ed.), Combinatorial Peptide and Nonpeptide Libraries, A Handbook, VCH Verlagsgesellschaft, Weinheim, 1996.

    Google Scholar 

  30. Zupan, J. and Gasteiger, J., Neural Networks in Chemistry and Drug Design, VCHVerlag, Weinheim, 1999.

    Google Scholar 

  31. Rose, J.R. and Gasteiger, J., J. Chem. Inf. Comput. Sci., 34 (1994) 74.

    Article  CAS  Google Scholar 

  32. Kohonen, T., Self-Organizing Maps, Springer Verlag, Berlin, 1995.

    Google Scholar 

  33. http://ic-www.arc.nasa.gov/ic/projects/bayes-group/autoclass/index.html.

Download references

Author information

Authors and Affiliations

  1. Computer-Chemie-Centrum, Institut für Organische Chemie, Universität Erlangen-Nürnberg, Nägelsbachstraße 25, D-91052, Erlangen, Germany

    Johann Gasteiger, Matthias Pförtner, Markus Sitzmann, Robert Höllering, Oliver Sacher, Thomas Kostka & Norbert Karg

Authors
  1. Johann Gasteiger
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Matthias Pförtner
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Markus Sitzmann
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Robert Höllering
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Oliver Sacher
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Thomas Kostka
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Norbert Karg
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Gasteiger, J., Pförtner, M., Sitzmann, M. et al. Computer-assisted synthesis and reaction planning in combinatorial chemistry. Perspectives in Drug Discovery and Design 20, 245–264 (2000). https://doi.org/10.1023/A:1008745509593

Download citation

  • Issue Date:

  • DOI: https://doi.org/10.1023/A:1008745509593

Search

Navigation