Abstract
Aim:Generation of a database of analog series (ASs) with high assay hit rates for the exploration of assay interference and multi-target activities of compounds.Methodology:ASs were computationally extracted from extensively tested screening compounds with high hit rates.Data:A total of 6941 ASs were assembled comprising 14,646 unique compounds that were tested in a total of 1241 different assays covering 426 specified targets. These ASs were organized and prioritized on the basis of different activity and assay frequency criteria. All ASs and associated information are made available in an open access deposition.Next steps:The large set of ASs will be further analyzed computationally and from a chemical perspective to identify assay interference compounds and candidates for exploring target promiscuity.
Highlights
The selection process was exclusively based on hit rates (HRs) and structural relationships, without preconceived notion of assay interference or target promiscuity
Since compounds forming the Analog series (ASs) were selected to have statistically highest hit rates across primary assays, it is anticipated that series might contain more previously unrecognized interference compounds than candidates for polypharmacology
This hypothesis will be evaluated by an in-depth analysis of the organized ASs from a chemical perspective
Summary
First draft submitted: 6 November 2017; Accepted for publication: 13 December 2017; Published online: 5 January 2018.
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