ABSTRACT
Now that the methods for combinatorial synthesis have matured to a stage at which use of the resultant libraries is routine in the drug discovery process, the druglike character ( l) of the molecules contained in libraries has become a critical area for design. Library quality is a key consideration for design whether the library is large or small. Over the last several years, many groups have developed methods and tools for designing diverse libraries (2-13) and various commercial tools have appeared on the market (14), but only recently has the computational emphasis shifted toward designing screening libraries that are druglike as well as diverse. Maximal diversity is no longer an adequate design criterion; library members must possess structural and/or property diversity relevant to the biological activity they are synthesized to explore. Much method development has focused on using commercial and corporate databases to develop diversity/similarity assessment and sampling tools (5-20). The next logical step is to find and define those
II. REAGENT BASED VS PRODUCT BASED DESIGN?
