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A Novel Approach to Reduce High-Dimensional Search Spaces for the Molecular Docking Problem

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Applications of Soft Computing

Part of the book series: Advances in Intelligent and Soft Computing ((AINSC,volume 58))

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Abstract

Molecular simulation docking has become an important contribution to pharmaceutical research. However, in the case of fast screening of many substances (ligands) for their potential impact on a pathogenic protein, computation time is a serious issue. This paper presents a technique to reduce the search space by keeping the ligands close to the surface of the protein.

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Author information

Authors and Affiliations

  1. HTWK Leipzig University of Applied Science,  

    Dimitri Kuhn

  2. Institute of Biochemistry, University of Leipzig, Brüderstraße 34, 04103, Leipzig, Germany

    Robert Günther

  3. HTWK Leipzig University of Applied Science, FbIMN, Gustav-Freytag-Str. 42A, 04277, Leipzig, Germany

    Karsten Weicker

Authors
  1. Dimitri Kuhn
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  2. Robert Günther
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  3. Karsten Weicker
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Editor information

Editors and Affiliations

  1. School of Applied Science (SAS) Decision Engineering Centre, Cranfield University , MK43 0AL, Cranfield, Bedfordshire, UK

    Jörn Mehnen  & Ashutosh Tiwari  & 

  2. Dept. of Artificial Intelligence Faculty of Computer Science and Systems Engineering, Kyushu Institute of Technology Kawazu , 820-8502, Iizuka, Fukuoka, Japan

    Mario Köppen

  3. Computer Science Department School of Computing, Armstrong Atlantic State University , 31419, Savannah, GA, USA

    Ashraf Saad

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© 2009 Springer-Verlag Berlin Heidelberg

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Kuhn, D., Günther, R., Weicker, K. (2009). A Novel Approach to Reduce High-Dimensional Search Spaces for the Molecular Docking Problem. In: Mehnen, J., Köppen, M., Saad, A., Tiwari, A. (eds) Applications of Soft Computing. Advances in Intelligent and Soft Computing, vol 58. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-89619-7_14

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  • DOI: https://doi.org/10.1007/978-3-540-89619-7_14

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-89618-0

  • Online ISBN: 978-3-540-89619-7

  • eBook Packages: EngineeringEngineering (R0)

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