ABSTRACT
Recent advances in combinatorial chemistry have dramatically increased the number of new compounds that can be synthesized (1,2). While high throughput robotic methods (3) have accelerated the process of screening large corporate databases and combinatorial libraries, it is still not possible to experimentally screen all available compounds. As a result, there is a critical need for new computational methods for designing, constructing, and screening virtual libraries. This includes methods for designing diverse libraries as well as those for designing focused libraries for specific targets or for computationally screening diverse libraries for binding to a specific target.
