Summary

• Dockit is robust and capable of high throughput runs.

 
• Runs are easy to set up. 3D coordinates are not needed for ligands.

 
• Dockit was built for speed. Need to balance speed vs accuracy for the task at hand. For higher accuracy, use more random trials and include hydrogens (hydrogens typically increase runtime up to twofold).

 
• Multiple scoring functions are important although quantitative consensus is still an issue.

 
• A good quantitative measure of docking performance is still needed.

Future directions

• Other scoring methods or consensus methods for combining multiple scoring methods.

 
• Plug in architecture for scoring.

 
• Ability to specify distance constraints. Useful, for example, for covalent inhibitor complexes.

 
• Methods for rapid prescreening of ligands which can't fit.