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