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How well do the substrates KISS the enzyme? Molecular docking program selection for feruloyl esterases

Udatha, D B R K Gupta ; Sugaya, Nobuyoshi ; Olsson, Lisbeth ; Panagiotou, Gianni

Scientific reports, 2012, Vol.2 (1), p.323-323, Article 323 [Periódico revisado por pares]

England: Nature Publishing Group

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  • Título:
    How well do the substrates KISS the enzyme? Molecular docking program selection for feruloyl esterases
  • Autor: Udatha, D B R K Gupta ; Sugaya, Nobuyoshi ; Olsson, Lisbeth ; Panagiotou, Gianni
  • Assuntos: Algorithms ; Computer applications ; Drug discovery ; Enzymes ; Macromolecules ; Substrate specificity
  • É parte de: Scientific reports, 2012, Vol.2 (1), p.323-323, Article 323
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: Molecular docking is the most commonly used technique in the modern drug discovery process where computational approaches involving docking algorithms are used to dock small molecules into macromolecular target structures. Over the recent years several evaluation studies have been reported by independent scientists comparing the performance of the docking programs by using default 'black box' protocols supplied by the software companies. Such studies have to be considered carefully as the docking programs can be tweaked towards optimum performance by selecting the parameters suitable for the target of interest. In this study we address the problem of selecting an appropriate docking and scoring function combination (88 docking algorithm-scoring functions) for substrate specificity predictions for feruloyl esterases, an industrially relevant enzyme family. We also propose the 'Key Interaction Score System' (KISS), a more biochemically meaningful measure for evaluation of docking programs based on pose prediction accuracy.
  • Editor: England: Nature Publishing Group
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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