ABSTRACT
High throughput technologies are rapidly becoming an established part of the drug discovery process. Combinatorial chemistry libraries are used in both the lead generation and lead optimization phases of this process, and in either case a computational library design process is typically used to aid the chemists in determining the library that should be synthesized and screened. The computational process often starts with the specification of a virtual library, which contains all the possible compounds that could be made within the scope of the chemistry that will be used and the reagents available, commercially or otherwise, that are compatible with that chemistry. From this virtual library one or more subsets are then selected computationally.
