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Evolutionary algorithms and de novo peptide design

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Abstract

One of the goals of computational chemistry is the automated de novo design of bioactive molecules. Despite significant progress in computational approaches to ligand design and efficient evaluation of binding energy, novel procedures for ligand design are required. Evolutionary computation provides a new approach to this design issue. This paper presents an automated methodology for computer-aided peptide design based on evolutionary algorithms. It provides an automatic tool for peptide de novo design, based on protein surface patches defined by user. Regarding the restrictive constrains of this problem a special emphasis has been made on the design of the evolutionary algorithms implemented.

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Author notes

  1. E. Giralt

    Present address: , Josep Samitier, 1-5, E 08028, Barcelona, Spain

Authors and Affiliations

  1. Institut de Recerca Biomèdica de Barcelona, Parc Científic de Barcelona, Universitat de Barcelona, E 08028, Barcelona, Spain

    I. Belda & E. Giralt

  2. Illinois Genetic Algorithms Laboratory, National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, Urbana, IL, 61801, USA

    X. Llorà

  3. Departament de Química Orgànica, Universitat de Barcelona, E 08028, Barcelona, Spain

    E. Giralt

Authors
  1. I. Belda
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  2. X. Llorà
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  3. E. Giralt
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Correspondence to E. Giralt.

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Belda, I., Llorà, X. & Giralt, E. Evolutionary algorithms and de novo peptide design. Soft Comput 10, 295–304 (2006). https://doi.org/10.1007/s00500-005-0487-7

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  • DOI: https://doi.org/10.1007/s00500-005-0487-7

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