Advances in improving the quality and flexibility of compound management

The process of drug discovery has evolved considerably since the advent of high-throughput screening (HTS) in the 1980s. Experts and opinion leaders today are agreeing that the current trend in the field is a focus on increasing overall quality (target, screening, and compounds), use of multiple screening approaches for lead discovery, and more flexibility in the process. The associated need for increased flexibility and quality control to support existing HTS paradigms as well as lower throughput approaches such as fragment screening, computational chemistry, focused library building, and centralized lead optimization support has required an evolution in compound management (CM, aka sample management or library management). Although there is much less published peer-reviewed data in CM, due to its historical links to HTS, it has followed very similar trends. In recent years, the focus in CM has been increasingly in compound quality and increased flexibility of the process, as opposed to number of compounds dispensed and speed of dispensing, which were standard metrics and indicators used not so long ago. Ideally, to screen the highest quality sample for every assay, one would start with a correct identity and pure solid, make a correct concentration solution in water or water-soluble/assay-compatible solvent that would allow 100% solubilization, and screen it immediately in a biological assay. Neither CM nor screening has advanced sufficiently to deliver this ideal scenario, but many significant advancements have been made in recent years both in terms of quality of compounds in stores and flexibility of the process, which will be reviewed herein.