- 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 automically collected. Ideal for loosely coupled clusters.
- User specified distance constraints. Enforce particular interactions or covalent ligand binding.
- Need to balance parameters for the task at hand. For geometry prediction, use more random trials and include hydrogens (hydrogens typically increase runtime up to twofold).
- Different scoring functions (and different sets of run parameters) seem more suited to different tasks. PLP and PMF seem better to virtual screening.
- Continued evaluation of scoring.
- Other scoring methods or consensus methods for combining multiple scoring methods.
- Plug in architecture for scoring. Will allow refinement against PLP function.
Version 1.0 is available. Evaluation copies can be provided.