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Hu Y, Wassermann AM, Lounkine E, et al. Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families. J Med Chem. 2010;53(2):752-8doi: 10.1021/jm9014229.
Hu, Y., Wassermann, A. M., Lounkine, E., & Bajorath, J. (2010). Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families. Journal of medicinal chemistry, 53(2), 752-8. https://doi.org/10.1021/jm9014229
Hu, Ye, et al. "Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families." Journal of medicinal chemistry vol. 53,2 (2010): 752-8. doi: https://doi.org/10.1021/jm9014229
Hu Y, Wassermann AM, Lounkine E, Bajorath J. Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families. J Med Chem. 2010 Jan 28;53(2):752-8. doi: 10.1021/jm9014229. PMID: 20000355.
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J Med Chem. 2010 Jan 28;53(2):752-8. doi: 10.1021/jm9014229.

Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families.

Journal of medicinal chemistry

Ye Hu, Anne Mai Wassermann, Eugen Lounkine, Jürgen Bajorath

Affiliations

  1. Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universitat, Dahlmannstrasse 2, D-53113 Bonn, Germany.

PMID: 20000355 DOI: 10.1021/jm9014229

Abstract

Molecular scaffolds that yield target family-selective compounds are of high interest in pharmaceutical research. There continues to be considerable debate in the field as to whether chemotypes with a priori selectivity for given target families and/or targets exist and how they might be identified. What do currently available data tell us? We present a systematic and comprehensive selectivity-centric analysis of public domain target-ligand interactions. More than 200 molecular scaffolds are identified in currently available active compounds that are selective for established target families. A subset of these scaffolds is found to produce compounds with high selectivity for individual targets among closely related ones. These scaffolds are currently underrepresented in approved drugs.

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