Skip to main content
SpringerLink
Log in

Substruktursuche: Ein Leistungsvergleich von DARC, HTSS, MACCS und S4 durch das Beilstein Institut

  • Conference paper
Software-Entwicklung in der Chemie 3

Zusammenfassung

Die Inhouse Substruktursuchsysteme DARC [1,2], MACCS [3,4], HTSS[5] und S4 [6] wurden auf Treffergenauigkeit und Geschwindigkeit getestet. Die Ergebnisse zeigen, daß die Genauigkeit aller Systeme sehr gut ist. S4 ist für die verwendeten Suchanfragen sehr viel schneller als die anderen Systeme.

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

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 54.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 69.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Referenzen

  1. Available from Télésystèmes.

    Google Scholar 

  2. Attias, R., J. Chem. Inf. Comput. Sci. 23, 102–8 (1983).

    Article  CAS  Google Scholar 

  3. Available from MDL.

    Google Scholar 

  4. Adamson, G. W., Bird, J. M., Palmer and Warr, W. A., Journal of Molecular Graphics 4, 165 (1986).

    Article  CAS  Google Scholar 

  5. Nagy, M. Z., Kozics, S., Veszpremi, T., and Bruck, P., pp 127–130 in “Chemical Structures” W. A. Warr (Ed.), Springer-Verlag (1988).

    Chapter  Google Scholar 

  6. Developed by Beilstein/Softron.

    Google Scholar 

  7. Willett, P., Journal of Chemometrics 1, 139–155 (1987).

    Article  CAS  Google Scholar 

  8. See further articles in (5).

    Google Scholar 

  9. Not measured under the same machine loading conditions.

    Google Scholar 

  10. The hit list is that for S4 which in this implementation does not have any tautomer processing. Due to the different system conventions and input possibilities the hit lists for the other systems will differ slightly for certain queries.

    Google Scholar 

  11. In Set 2 the “star” implies maximal free sites.

    Google Scholar 

  12. To be published.

    Google Scholar 

  13. Since the system limits were exceeded for queries C3 and H8B with DARC, the average time has been calculated for the remaining queries for all systems.

    Google Scholar 

  14. In DARC because of the use of an intermediate bit screen, not all the candidates necessarily undergo the atom-by-atom search.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Beilstein Institut, Varrentrappstr. 40-42, 6000, Frankfurt 90, Deutschland

    Martin G. Hicks

Authors
  1. Martin G. Hicks
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Institut für Physikalische und Theoretische Chemie, Universität Tübingen, Auf der Morgenstelle 8, D-7400, Tübingen, Deutschland

    Günter Gauglitz

Rights and permissions

Reprints and permissions

Copyright information

© 1989 Springer-Verlag Berlin Heidelberg

About this paper

Cite this paper

Hicks, M.G. (1989). Substruktursuche: Ein Leistungsvergleich von DARC, HTSS, MACCS und S4 durch das Beilstein Institut. In: Gauglitz, G. (eds) Software-Entwicklung in der Chemie 3. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-74373-3_2

Download citation

  • DOI: https://doi.org/10.1007/978-3-642-74373-3_2

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-50673-7

  • Online ISBN: 978-3-642-74373-3

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation