The docking and searching approach to hit COX-2 inhibitors

The typical approach of virtual screening is to prepare a 3D database and dock each member to the receptor, and carry out a post-analysis to make a final selection of compounds to be tested. The biological test of these compounds leads to 'hit'. The size of the 3D database is rate-determining factor because the docking process is still time-consuming method. The number of compounds for biological testing is cost-determining factor because the materials used in the test are cost-consuming. The use of the representative subsets derived from the entire database help reduce runtime of docking procedure. (omitted)