Revealing the Macromolecular Targets of Fragment-Like Natural Products.

Journal Article (Journal Article)

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.

Full Text

Duke Authors

Cited Authors

  • Rodrigues, T; Reker, D; Kunze, J; Schneider, P; Schneider, G

Published Date

  • September 2015

Published In

Volume / Issue

  • 54 / 36

Start / End Page

  • 10516 - 10520

PubMed ID

  • 26202212

Electronic International Standard Serial Number (EISSN)

  • 1521-3773

International Standard Serial Number (ISSN)

  • 1433-7851

Digital Object Identifier (DOI)

  • 10.1002/anie.201504241


  • eng