Final Selection and Compound Purchase

Compound collections play a crucial role in the search for new leads in drug research at large pharmaceutical companies. Hence, it is essential that compound collections be augmented through acquisition of new compounds, as well as by other means, to ensure 

As the nature of chemistry space depends upon the way in which compounds are represented, an absolute or universal chemistry space does not exist. Thus, any procedure that utilizes chemistry space may be subject to considerable uncertainty, and the results obtained in different chemistry spaces are likely to differ, sometimes in quite significant ways. This rather daunting circumstance has necessitated the use of practical, heuristic approaches that, while imperfect, have nevertheless performed in a reasonably satisfactory manner over the last three years. During this period about 120000 diverse, quality compounds have been added to our corporate compound collection. This does not include the many compounds obtained from combinatorially derived libraries and special target-directed (e.g., kinase) libraries. 

Preprocessing both the vendor and Pharmacia compound collections has resulted in a substantial improvement in the quality of the compounds selected and in the performance of vendors in supplying the compounds on a timely basis. In 2002, more than 83% of the nearly 60 000 compounds ordered were obtained, exceeding our earlier performances that were usually in the neighborhood of 50%. This is partially due to the preselection of vendors who had the ability to provide an appropriate amount ( 50 mg) of sample. Unfortunately, we are unable to directly compare our approach with those tried by others or with an entirely random sampling approach. Nevertheless, it is clear that the compoimd acquisition process described here does, indeed, provide an effective means for enriching our corporate compound collection. 

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