Skip to main content
Springer Nature Link
Log in

Visually Guiding and Controlling the Search While Mining Chemical Structures

  • Conference paper
Distributed Computing, Artificial Intelligence, Bioinformatics, Soft Computing, and Ambient Assisted Living (IWANN 2009)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 5518))

Included in the following conference series:

  • 2762 Accesses

Abstract

In this paper we present the work in progress on LogCHEM, an ILP based tool for discriminative interactive mining of chemical fragments. In particular, we describe the integration with a molecule visualisation software that allows the chemist to graphically control the search for interesting patterns in chemical fragments. Furthermore, we show how structured information, such as rings, functional groups like carboxyl, amine, methyl, ester, etc are integrated and exploited in LogCHEM.

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.

Similar content being viewed by others

References

  1. Muggleton, S., De Raedt, L.: Inductive Logic Programming: Theory and Methods 19/20, 629–679 (1994)

    Article  Google Scholar 

  2. Collins, J.M.: The DTP AIDS antiviral screen program (1999)

    Google Scholar 

  3. Humphrey, W., Dalke, A., Schulten, K.: VMD - Visual Molecular Dynamics. Journal of Molecular Graphics 14, 33–38 (1996)

    Article  Google Scholar 

  4. Maggiora, G.M., Shanmugasundaram, V., Lajiness, M.J., Doman, T.N., Schultz, M.W.: A practical strategy for directed compound acquisition, pp. 315–332. Wiley-VCH (2004)

    Google Scholar 

  5. Kramer, S., De Raedt, L., Helma, C.: Molecular feature mining in HIV data. In: KDD 2001: Proceedings of the seventh ACM SIGKDD international conference on Knowledge discovery and data mining, NY, USA, pp. 136–143 (2001)

    Google Scholar 

  6. Karwath, A., De Raedt, L.: Predictive Graph Mining. In: Suzuki, E., Arikawa, S. (eds.) DS 2004. LNCS, vol. 3245, pp. 1–15. Springer, Heidelberg (2004)

    Chapter  Google Scholar 

  7. Borgelt, C., Berthold, M.R.: Mining Molecular Fragments: Finding Relevant Substructures of Molecules. In: Proceedings of the 2002 IEEE International Conference on Data Mining (ICDM 2002), Japan, pp. 51–58 (2002)

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. LIAAD-INESC Porto LA & FEUP, Universidade do Porto, Rua Dr Roberto Frias s/n, 4200-465, Porto, Portugal

    Max Pereira & Rui Camacho

  2. CRACS-INESC Porto LA, Universidade do Porto, Rua do Campo Alegre 1021/1055, 4169-007, Porto, Portugal

    Vítor Santos Costa & Nuno A. Fonseca

  3. Instituto de Biologia Molecular e Celular (IBMC), Universidade do Porto, Rua do Campo Alegre 823, 4150-180, Porto, Portugal

    Nuno A. Fonseca

Authors
  1. Max Pereira
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Vítor Santos Costa
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Rui Camacho
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Nuno A. Fonseca
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Graduate School of Engineering, Osaka Prefecture University, Osaka, Japan

    Sigeru Omatu

  2. Department of Informatics / CCTC, University of Minho, Braga, Portugal

    Miguel P. Rocha

  3. MAmI Research Lab, University of Castilla-La Mancha,, Ciudad Real, Spain

    José Bravo

  4. Department of Informatics, University of Vigo, Ourense, Spain

    Florentino Fernández

  5. Grupo de Investigación GICAP, Área de Lenguajes Higher Polytechnic School, Universidad de Burgos, Burgos, Spain

    Emilio Corchado

  6. Higher Polytechnic School, University of Burgos, Burgos, Spain

    Andrés Bustillo

  7. Department of Informatics, University of Salamanca, Salamanca, Spain

    Juan M. Corchado

Rights and permissions

Reprints and permissions

Copyright information

© 2009 Springer-Verlag Berlin Heidelberg

About this paper

Cite this paper

Pereira, M., Costa, V.S., Camacho, R., Fonseca, N.A. (2009). Visually Guiding and Controlling the Search While Mining Chemical Structures. In: Omatu, S., et al. Distributed Computing, Artificial Intelligence, Bioinformatics, Soft Computing, and Ambient Assisted Living. IWANN 2009. Lecture Notes in Computer Science, vol 5518. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-02481-8_158

Download citation

  • DOI: https://doi.org/10.1007/978-3-642-02481-8_158

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-02480-1

  • Online ISBN: 978-3-642-02481-8

  • eBook Packages: Computer ScienceComputer Science (R0)

Publish with us

Policies and ethics