- Use ray-tracing technique, but direct ray to exterior of molecule
- Restrict ray propagation to a selected set of atoms, i.e. the active site of an enzyme
- Generate surface signature for žexteriorÓ ray-trace
- Use receptor signature as a query against database of compound surface signatures - identify potential leads!
Here is one technique for computer-aided drug design using signatures. We need to define one or more binding site pockets, compute their signatures, and then use those as queries against a database of compound/fragment signatures. To make the signature fo