Skip to main content

Advertisement

SpringerLink
Log in

The perspectives of computational chemistry modeling

  • Perspective
  • Published:
Journal of Computer-Aided Molecular Design Aims and scope Submit manuscript

Abstract

The on-line tools for computational chemistry modeling will be increasingly used in the future. This will bring the advantages both for the authors and the readers.

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. Wang Y, Bolton E, Dracheva S, Karapetyan K, Shoemaker BA, Suzek TO, Wang J, Xiao J, Zhang J, Bryant SH (2010) Nucleic Acids Res 38(Database issue):D255

    Article  CAS  Google Scholar 

  2. Williams AJ (2008) Drug Discov Today 13(11–12):502

    Article  CAS  Google Scholar 

  3. Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP (2011) Nucleic Acids Res. doi:10.1093/nar/gkr777

  4. Hardy B, Douglas N, Helma C, Rautenberg M, Jeliazkova N, Jeliazkov V, Nikolova I, Benigni R, Tcheremenskaia O, Kramer S, Girschick T, Buchwald F, Wicker J, Karwath A, Gutlein M, Maunz A, Sarimveis H, Melagraki G, Afantitis A, Sopasakis P, Gallagher D, Poroikov V, Filimonov D, Zakharov A, Lagunin A, Gloriozova T, Novikov S, Skvortsova N, Druzhilovsky D, Chawla S, Ghosh I, Ray S, Patel H, Escher S (2010) J Cheminform 2(1):7

    Article  Google Scholar 

  5. Walker T, Grulke CM, Pozefsky D, Tropsha A (2010) Bioinformatics 26(23):3000

    Article  CAS  Google Scholar 

  6. Sushko I, Novotarskyi S, Korner R, Pandey AK, Rupp M, Teetz W, Brandmaier S, Abdelaziz A, Prokopenko VV, Tanchuk VY, Todeschini R, Varnek A, Marcou G, Ertl P, Potemkin V, Grishina M, Gasteiger J, Schwab C, Baskin II, Palyulin VA, Radchenko EV, Welsh WJ, Kholodovych V, Chekmarev D, Cherkasov A, Aires-de-Sousa J, Zhang QY, Bender A, Nigsch F, Patiny L, Williams A, Tkachenko V, Tetko IV (2011) J Comput Aided Mol Des 25(6):533

    Article  CAS  Google Scholar 

  7. Stewart JJ (1990) J Comput Aided Mol Des 4(1):1

    Article  Google Scholar 

  8. Ewing TJ, Makino S, Skillman AG, Kuntz ID (2001) J Comput Aided Mol Des 15(5):411

    Article  CAS  Google Scholar 

  9. Schaftenaar G, Noordik JH (2000) J Comput Aided Mol Des 14(2):123

    Article  CAS  Google Scholar 

  10. Bohm HJ (1992) J Comput Aided Mol Des 6(1):61

    Article  CAS  Google Scholar 

  11. Tetko IV, Gasteiger J, Todeschini R, Mauri A, Livingstone D, Ertl P, Palyulin VA, Radchenko EV, Zefirov NS, Makarenko AS, Tanchuk VY, Prokopenko VV (2005) J Comput Aided Mol Des 19(6):453

    Article  CAS  Google Scholar 

  12. Berthold MR, Cebron N, Dill F, Gabriel TR, Kötter T, Meinl T, Ohl P, Sieb C, Thiel K, Wiswedel B (2008) Data analysis machine learning and applications. In: Preisach C, Burkhardt H, Schmidt-Thieme L, Decker R (eds) KNIME: the Konstanz information miner. Springer, Berlin, p 319

    Google Scholar 

  13. http://accelrys.com/products/pipeline-pilot/. Accelrys Inc. Accessed 08 Dec 2011

Download references

Author information

Authors and Affiliations

  1. Helmholtz Zentrum Muenchen, German Research Center for Environmental Health and eADMET GmbH, Ingolstaedter Landstrasse 1, 85764, Neuherberg, Germany

    Igor V. Tetko

Authors
  1. Igor V. Tetko
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Igor V. Tetko.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Tetko, I.V. The perspectives of computational chemistry modeling. J Comput Aided Mol Des 26, 135–136 (2012). https://doi.org/10.1007/s10822-011-9513-2

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10822-011-9513-2

Keywords

Search

Navigation