Drug discovery promiscuous compounds

Figure 13.3 (a) Plot of selectivity score versus promiscuity score applied to MDDR. Red dots are marketed drugs. Marketed drugs clearly cluster when compared to other compounds in different drug discovery phases (green dots), (b) The predicted selectivity of compounds in different phases of the drug discovery process. 

However, these compounds and the fragments are not without their intrinsic problems and should not be used as is. Some examples of potentially problematic compounds include those with chemically reactive groups, dyes, and fluorescent compounds which interfere with assays, frequent hitters/promiscuous binders, and inorganic complexes (55). It is important, then, to a priori filter out such compounds or reagents which are practically useless from a drug discovery point of view. 

The correlation between promiscuity in a safety profiling panel and side effect outcome for a particular drug is very high (7). Until a rational design of promiscuous drugs with desired features becomes possible (8), the main paradigm for drug discovery remains to create compounds that are as selective as possible... 

Hu, Y. and Bajorath, J. (2013) Compound promiscuity what can we learn from current data Drug Discovery Today,... 

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