期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 54, 期 36, 页码 10516-10520出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201504241
关键词
chemical biology; computer-assisted drug design; drug discovery; medicinal chemistry; target identification
资金
- ETH Zurich
- OPO Foundation, Zurich, Switzerland
Fragment-like natural products were identified as ligand-efficient chemical matter for hit-to-lead development and chemical-probe discovery. Relying on a computational method using a topological pharmacophore descriptor and a drug database, several macromolecular targets from distinct protein families were expeditiously retrieved for structurally unrelated chemotypes. The selected fragments feature structural dissimilarity to the reference compounds and suitable target affinity, and they offer opportunities for chemical optimization. Experimental confirmation of hitherto unknown macromolecular targets for the selected molecules corroborate the usefulness of the computational approach and suggests broad applicability to chemical biology and molecular medicine.
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