High throughput screening (HTS) is a key discipline undertaken by pharmaceutical companies as part of successful drug discovery. It is inevitable that hits from HTS campaigns comprise predominantly false positives among the real hits-if there are any. Compounds can be regarded as false positives for a number of reasons. In general, all compounds with “abnormal” activity can be elicited by the use of well publicized functional group filters. However, it is clear that much about the nature of protein-reactive compounds remains to be known.
Using the reference base of the collected core structure motifs that were previously revealed in literature as the most frequent points presented in a wide variety of frequent hitters, we screened in batch substructural mode (in silico) for such molecules across our stock (more than 1.5 mil compounds). As a result, more than 10,000 compounds were classified as potentially frequent hitters. For these compounds a promiscuous activity is actually predicted.
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