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Updated: Nov 4, 2025
Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
Structured data sets of compounds with multi-target and corresponding single-target activity from biological assays
Christian Feldmann1, Dimitar Yonchev1, Jürgen Bajorath1
1Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 6, Bonn D-53113, Germany.
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.
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