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FireDock: a web server for fast interaction refinement in molecular docking

  1. Author:
    Mashiach, E.
    Schneidman-Duhovny, D.
    Andrusier, N.
    Nussinov, R.
    Wolfson, H. J.

  2. Author Address

    Mashiach, Efrat, Schneidman-Duhovny, Dina, Andrusier, Nelly, Wolfson, Haim J.] Tel Aviv Univ, Raymond & Beverly Sackler Fac Exact Sci, Sch Comp Sci, IL-69978 Tel Aviv, Israel. [Nussinov, Ruth] SAIC Frederick Inc, NCI, Ctr Canc Res Nanobiol Program, Basic Res Program, Frederick, MD 21702 USA. [Nussinov, Ruth] Tel Aviv Univ, Sackler Fac Med, Dept Human Genet & Mol Med, IL-69978 Tel Aviv, Israel.
    1. Year: 2008
  2. Journal: Nucleic Acids Research
    1. 36
    2. Pages: W229-W232
  4. Type of Article: Article
  1. Abstract:

    Structural details of proteinprotein interactions are invaluable for understanding and deciphering biological mechanisms. Computational docking methods aim to predict the structure of a proteinprotein complex given the structures of its single components. Protein flexibility and the absence of robust scoring functions pose a great challenge in the docking field. Due to these difficulties most of the docking methods involve a two-tier approach: coarse global search for feasible orientations that treats proteins as rigid bodies, followed by an accurate refinement stage that aims to introduce flexibility into the process. The FireDock web server, presented here, is the first web server for flexible refinement and scoring of proteinprotein docking solutions. It includes optimization of side-chain conformations and rigid-body orientation and allows a high-throughput refinement. The server provides a user-friendly interface and a 3D visualization of the results. A docking protocol consisting of a global search by PatchDock and a refinement by FireDock was extensively tested. The protocol was successful in refining and scoring docking solution candidates for cases taken from docking benchmarks. We provide an option for using this protocol by automatic redirection of PatchDock candidate solutions to the FireDock web server for refinement. The FireDock web server is available at http://bioinfo3d.cs.tau.ac.il/FireDock/.

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