FLEXIBLE 3D SEARCHING - THE DIRECTED TWEAK TECHNIQUE

Recently 3D searching systems have begun to address the flexibility of structures. A common technique is to store or produce a small set of conformations for each structure to be examined for matches to the que ry. These methods do not adequately address all of conformational spac e. Directed tweak is a new technique which allows 3D flexible searchin g on an interactive time scale and finds more structures which match t he 3D query than any other method described to date. Van der Waals int eractions and ring flexibility can also be addressed.