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