OEDocking TK 1.0.0

• 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