Abstract
Aim:Providing compound data sets for promiscuity analysis with single-target (ST) and multi-target (MT) activity, taking confirmed inactivity against targets into account.Methodology:Compounds and target annotations are extracted from screening assays. For a given combination of targets, MT and ST compounds are identified, ensuring test data completeness.Exemplary results & data:A total of 1242 MT compounds active against five or more targets and 6629 corresponding ST compounds are characterized, organized and made freely available.Limitations & next steps:Screening campaigns typically cover a smaller target space than compounds from the medicinal chemistry literature and their activity annotations might be of lesser quality. Reported compound groups will be subjected to target set-based promiscuity analysis and predictions.
Highlights
Compound promiscuity is discussed in the context of polypharmaology
Limitations & steps Assay data variance is discussed. Further refined promiscuity analysis is proposed
Summary
Lay abstract: The ability of a compound to bind to multiple biological targets by defined mechanisms is termed promiscuity. Meaningful promiscuity analysis and predictions require data sets with well-defined composition of MT- and ST-CPDs, the generation of which is laborious and requires careful curation of structures and activity data. Such data sets are useful for multiple purposes including in silico analysis of molecular promiscuity; prediction of MTCPDs; exploration of structure-promiscuity relationships in medicinal chemistry; or selection of template structures for MT ligand design. We make the data sets derived for our recent complementary compound promiscuity analyses [9,10] freely available in organized form to the computational and medicinal chemistry community In this data note, we report these open access depositions and provide a detailed description of the dataset derived from screening compounds [10], enabling further use. Data sets of compounds with multi & single-target activity from biological assays Data Note
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