Molecular screening strategies diversity

One approach to screening subsets of available compounds is to screen sets of compounds that, although not representative of the molecular diversity of the available compound collection, do contain as much structure activity relationship information as possible. An example of this was the Informer Library strategy proposed by CombiChem (which was eventually purchased by DuPont Pharmaceuticals in 1999) (23). Unfortunately, there have been no published applications of this screening strategy that assess its success or failure. 

Schuffenhauer A, Popov M, Schopfer U, et al. (2004) Molecular diversity management strategies for building diverse and focused lead discovery compound screening collections. Comb. Chem. High Throughput Screen. 7 771-781. 

Computational methods are only one aspect in the strategy for drug research and development. In the past years, experimental high-throughput screening methods have been established based on molecular test systems. In favorable cases, several thousand compounds can be tested in an assay per day. This has stimulated the development of new methods to synthesize large libraries of diverse molecules. Combinatorial chemistry [88,89] offers great promise in the discovery of new leads. In our opinion, the computer-based methods nicely comple-... 

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