Current Status of Virtual Combinatorial Library Design

Combinatorial compound libraries have become an established research tool for finding molecules with desired properties. This review gives an overview on the current status of methods, techniques and design processes for combinatorial libraries. Recent developments include the sequential and parallel use of multiple sophisticated design criteria to select suitable molecules. Diversity measures, physico-chemical and pharmacokinetic properties, together with a variety of target and ligand based design methods are being integrated into a seamless process. The proper choice and the implementation of design and selection tools has become a combinatorial problem by itself. However, the application of virtual library design has already yielded an astonishing increase in research productivity and is expected to become a leading tool especially for the discovery of new small molecule drug candidates in the next years.