The in silico world of virtual libraries.

Combinatorial chemistry has provided medicinal chemists with an unprecedented ability to synthesize large numbers of molecules. However, early experience was that this did not result in any increase in the number of real candidates for lead optimization. Attention has increasingly focussed on the use of computational techniques for the design of combinatorial libraries. This review will describe some of the issues that have been considered in this area and discuss some of the possible developments in the near future.