Analytical and Bioanalytical Chemistry

, Volume 384, Issue 1, pp 57–64 | Cite as

Chemoinformatics: a new field with a long tradition



Chemoinformatics is the application of informatics methods to solve chemical problems. Although this term was introduced only a few years ago, this field has a long history with its roots going back more than 40 years. Work on chemical structure representation and searching, quantitative structure–activity relationships, chemometrics, molecular modeling as well as computer-assisted structure elucidation and synthesis design was initiated in the 1960s. These different origins have now merged into a discipline of its own that is in full bloom. All areas of chemistry from analytical chemistry to drug design can benefit from chemoinformatics methods. And there are still many challenging chemical problems waiting for solutions through the further development of chemoinformatics.


Chemical structure representation Property prediction Chemometrics Drug design Structure elucidation Synthesis design 


  1. 1.
    FK Brown (1998) Annu Rev Med Chem 33:375–384CrossRefGoogle Scholar
  2. 2.
    Paris G (August 1999 Meeting of the American Chemical Society), quoted by W. Warr at
  3. 3.
    FH Allen (2002) Acta Crystallogr B58:380–388 Google Scholar
  4. 4.
    FA Tate (1967) Annu Rev Inf Sci Technol 2:285–309Google Scholar
  5. 5.
    EG Smith (1968) The Wiswesser line-formula chemical notation. McGraw-HillGoogle Scholar
  6. 6.
    GM Dyson, MF Lynch, HL Morgan (1968) Inf Storage Retr 4:27–83CrossRefGoogle Scholar
  7. 7.
    D Weininger (1988) J Chem Inf Comput Sci 28:31–36CrossRefGoogle Scholar
  8. 8.
    HL Morgan (1965) J Chem Doc 5:107–113CrossRefGoogle Scholar
  9. 9.
    LC Ray, RA Kirsch (1957) Science 126:814–819CrossRefGoogle Scholar
  10. 10.
    EH Sussenguth (1965) J Chem Doc 5:36–43CrossRefGoogle Scholar
  11. 11.
    GW Adamson, J Cowell, MF Lynch, AHW McLure, WG Town, AM Yapp (1973) J Chem Doc 13:153–157CrossRefGoogle Scholar
  12. 12.
    C Hansch, T Fujita (1964) J Am Chem Soc 86:856?864 ibid. 1616–1626Google Scholar
  13. 13.
    SM Free Jr, JW Wilson (1964) J Med Chem 7:395–399CrossRefGoogle Scholar
  14. 14.
    QSAR and Modelling Society: Molecular Graphics and Modeling Society:
  15. 15.
    BR Kowalski, CF Bender (1972) J Am Chem Soc 94:5632–5639CrossRefGoogle Scholar
  16. 16.
    S Wold, A Ruhe, H Wold, WJ Dunn III (1984) SIAM J Sci Statist Comput 5:735–743CrossRefGoogle Scholar
  17. 17.
    International Chemometrics Society:
  18. 18.
    J Zupan, J Gasteiger (1999) Neural networks in chemistry and drug design, 2nd edn. Wiley-VCH, WeinheimGoogle Scholar
  19. 19.
    AM Lesk (1977) Comput Biol Med 7:113–129CrossRefPubMedGoogle Scholar
  20. 20.
    RK Lindsay, BG Buchanan, EA Feigenbaum, J Lederberg (1980) Applications of artificial intelligence for organic chemistry; the DENDRAL project. McGraw-Hill, New YorkGoogle Scholar
  21. 21.
    NAB Gray (1986) Computer assisted structure elucidation. Wiley, New YorkGoogle Scholar
  22. 22.
    SI Sasaki, Abe, T Ouki, M Sakamoto, S Ochiai (1968) Anal Chem 40:2220–2223CrossRefGoogle Scholar
  23. 23.
    CA Shelley, TR Hays, ME Munk, HV Roman (1978) Anal Chim Acta 103:121–132CrossRefGoogle Scholar
  24. 24.
    EJ Corey, WT Wipke (1969) Science 166:178–193CrossRefGoogle Scholar
  25. 25.
    J Blair, J Gasteiger, C Gillespie, PD Gillespie, I Ugi (1974) Tetrahedron 30:1845–1859CrossRefGoogle Scholar
  26. 26.
    JB Hendrickson (1971) J Am Chem Soc 93:6847–6854CrossRefGoogle Scholar
  27. 27.
    HL Gelernter, NS Sridharan, AJ Hart, S-C Yen (1973) Top Curr Chem 41:113–150Google Scholar
  28. 28.
    J Gasteiger (ed) (2003) Handbook of chemoinformatics—from data to knowledge. Wiley-VCH, WeinheimGoogle Scholar
  29. 29.
    J Gasteiger, T Engel (Eds) (2003) Chemoinformatics—a textbook. Wiley-VCH, WeinheimGoogle Scholar
  30. 30.
    AR Leach, VJ Gillet (2003) An introduction to chemoinformatics, Kluwer Adademic, DordrechtGoogle Scholar
  31. 31.
    P Selzer, J Gasteiger, H Thomas, R Salzer (2000) Chem Eur J 6:920–927CrossRefGoogle Scholar
  32. 32.
    J Aires de Sousa, M Hemmer, J Gasteiger (2002) Anal Chem 74:80–90CrossRefPubMedGoogle Scholar
  33. 33.
    W Robien (1998) In: PvR Schleyer, NL Allinger, T Clark, J Gasteiger, PA Kollman, HF Schaefer III, RR Schreiner (eds) Encyclopedia of computational chemistry, vol 3. Wiley, Chichester, pp 1845–1857Google Scholar
  34. 34.
    C Steinbeck (2001) J Chem Inf Comput Sci 41:1500–1507CrossRefPubMedGoogle Scholar
  35. 35.
    M Pförtner, M Sitzmann (2003) In: J Gasteiger (ed) Handbook of chemoinformatics, Wiley-VCH, Weinheim, pp 1457–1507Google Scholar

Copyright information

© Springer-Verlag 2005

Authors and Affiliations

  1. 1.Computer-Chemie-Centrum and Institute of Organic ChemistryUniversity Erlangen-NurembergErlangenGermany

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