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