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Communication
On the Art of Compiling and Using 'Drug-Like' Chemical Fragment Spaces
Article first published online: 15 SEP 2008
DOI: 10.1002/cmdc.200800178
Copyright © 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Degen, J., Wegscheid-Gerlach, C., Zaliani, A. and Rarey, M. (2008), On the Art of Compiling and Using 'Drug-Like' Chemical Fragment Spaces. ChemMedChem, 3: 1503–1507. doi: 10.1002/cmdc.200800178
Publication History
- Issue published online: 10 OCT 2008
- Article first published online: 15 SEP 2008
- Manuscript Revised: 17 JUL 2008
- Manuscript Received: 10 JUN 2008
Funded by
- Ministry of Education and Research. Grant Number: 313324A
Keywords:
- chemical fragment spaces;
- computer-aided molecular design;
- fragment-based lead discovery;
- retrosynthesis;
- shredding
Graphical Abstract
To improve current methods for the decomposition of molecules into fragments, we compiled a new and more elaborate set of rules for the breaking of retrosynthetically interesting chemical substructures (BRICS). We also incorporated further medicinal chemistry concepts and compiled differently sized sets of diverse high-quality fragments. Relative to existing methods, BRICS performs much better in retrieving compounds from various large and diverse query sets.