Product-based design diversity descriptors

As we mentioned earlier, the time that is available for each diversity task will likely depend on the nature of the task. Reagent selection may need to be done in a hurry, whereas compound acquisition studies may be afforded rather more time. In the former case, it is clear that the computer time required for diversity analysis/library design must not exceed that available (possibly only days if the library chemistry is already developed, longer if the chemistry is new). For many product-based reagent selection approaches, CPU time is at present a very real obstacle to what might be done. It is to be hoped that more efficient algorithms and exploitation of parallel computation techniques will help alleviate the current difficulties. More fundamentally, the development of approaches based on Markush representations may offer a solution in instances where only simple 2-D descriptors are employed. ... 

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