Revealing the Macromolecular Targets of Fragment-Like Natural Products.

TitleRevealing the Macromolecular Targets of Fragment-Like Natural Products.
Publication TypeJournal Article
Year of Publication2015
AuthorsT Rodrigues, D Reker, J Kunze, P Schneider, and G Schneider
JournalAngewandte Chemie International Edition
Start Page10516
Pagination10516 - 10520
Date Published09/2015

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.

Short TitleAngewandte Chemie International Edition