Summary

• DockIt is robust and capable of high throughput runs.

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

 
• Parallel version (PVM based) provided. Single input and single output stream. Jobs spawned and results automatically collected. Ideal for loosely coupled clusters.

 
• User specified distance constraints. Enforce particular interactions or covalent ligand binding.

 
• Plug-in architecture for scoring functions is available in the development version of DockIt.

 
• Object oriented, extensible communications protocols and toolkits enable computation and analysis. High throughput computations need robust analysis methods. Use informatics tools where possible.