Structured Data Sets of Compounds With multi-target and Corresponding single-target Activity From Biological Assays

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.