- Improve efficiency on computational side (esp. ray-tracing).
- Generate large signature database (NCI). Use žBeowulfÓ cluster planned at USP.
- Incorporate atomic polarity (histogram žcoloringÓ).
- Use signatures for initial docking.
The current ray-tracing algorithm is the most inefficient possible (but of course the simplest) - can be speeded up by AT LEAST an order of magnitude.
Atomic polarity and docking will be discussed in another talk.