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 query. These methods do not adequately address all of conformational space. Directed tweak is a new technique which allows 3D flexible searching on an interactive time scale and finds more structures which match the 3D query than any other method described to date. Van der Waals interactions and ring flexibility can also be addressed.