Journal of Proteomics & Bioinformatics

Journal of Proteomics & Bioinformatics
Open Access

ISSN: 0974-276X

Abdelouahab Chikhi

Abdelouahab Chikhi
Faculty of Sciences,

  • Research Article
    Comparative Study of the Efficiency of Three Protein-Ligand Docking Programs
    Author(s): Abdelouahab Chikhi and Abderrahmane BensegueniAbdelouahab Chikhi and Abderrahmane Bensegueni

    Structure-based lead optimization approaches are increasingly playing a role in the drug-discovery process. Virtual screening by molecular docking has become a largely used approach to lead discovery in the pharmaceutical industry when a high-resolution structure of the biological target of interest is available. The performance of three docking programs (Arguslab, Autodock and FlexX), for virtual database screening, is studied. Autodock and FlexX are well established commercial packages while Arguslab is distributed freely for Windows platforms by Planaria Software. Comparisons of these docking programs and scoring functions using a large and diverse data set of pharmaceutically interesting targets and active compounds are carried out. We focus on the problem of docking and scoring flexible compounds which are sterically capable of docking into a rigid conformation o.. Read More»
    DOI: 10.4172/jpb.1000022

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