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