OEDocking TK 1.0.0ΒΆ

  • Docking features

    • Exhaustive Search docking followed by pose optimization
    • Hybrid docking (uses the structure a known bound active to guide docking)
    • Docking constraints (e.g., require specific hydrogen bonding interactions)
  • Scoring features

    • Score optimization (systematic solid body optimization)
    • Break down of score by atom and/or scoring function component
    • Score annotating (stores score breakdown on molecule for visualization in VIDA)
  • Implementation of four scoring functions

    • Chemgauss3
    • Chemscore
    • PLP
    • Shapegauss