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Computational design of new molecular scaffolds for medicinal chemistry, part II: generalization of analog
Dilyana Dimova1, Dagmar Stumpfe1, Jürgen Bajorath1
1Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.
Aim:
Extending and generalizing the computational concept of analog series-based (ASB) scaffolds.
Materials & Methods:
Methodological modifications were introduced to further increase the coverage of analog series (ASs) and compounds by ASB scaffolds. From bioactive compounds, ASs were systematically extracted and second-generation ASB scaffolds isolated.
Results:
More than 20,000 second-generation ASB scaffolds with single or multiple substitution sites were extracted from active compounds, achieving more than 90% coverage of ASs.
Conclusion:
Generalization of the ASB scaffold approach has yielded a large knowledge base of scaffold-capturing compound series and target information.
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