By Meijer, D. K. F.; Molema, Grietje

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Despite all advances and investments made in developing HTS technology and combinatorial chemistry concepts, it was recently concluded that HTS has not lived up to what it was hoped, since there is not a significant number of HTS-related INDs (investigational new drugs) [19]. Obviously, the technical compromises and loss of precision that occurred on adaptation of many assays for high-throughput platforms generated high error rates that made hit follow-up by chemistry teams a very laborious, inefficient, and frustrating process.

From 44 HTS laboratories, 326 leads were reported to be found in 2001. However, a ‘lead’ in this study was defined as a hit, confirmed by more than one assay in vitro in a manner that shows biologically relevant activity that correlates to the target of interest. To be a lead, the compound must further show evidence that a structure–activity relationship can be built around it [19]. According to industry-wide accepted standards, a lead is generally characterized more stringently. In most cases, a lead emerges from a chemical optimization program, displaying efficacy in a diseaserelevant animal model.

The high degree of sophisticated automation that emerged in the chemical laboratories in pharmaceutical research enabled the chemists to construct large screening libraries in a relatively short time. Organic chemists involved in combinatorial chemistry or automated synthesis were tempted to generate libraries that spanned as large a volume of principally accessible space as possible, corroborated by the introduction of the ‘maximum chemical diversity’ concept [14]. 1 Introduction the size of the virtual organic chemistry space containing reasonably sized compounds broadly range from 1040 to even greater than 10100 [15], with 1062 as a commonly quoted middle-range estimate [16].

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