Journal of Computer Science & Systems Biology

Abderrahmane Bensegueni

Publications

• Research Article
  Docking Efficiency Comparison of Surflex, a Commercial Package and Arguslab, a Licensable Freeware
  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 two docking programs (Arguslab and Surflex), for virtual database screening, is studied. Surflex is well recognized commercial package 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 of the recept.. Read More»
  DOI: 10.4172/jcsb.1000007

  Abstract PDF