These authors contributed equally.
A Scaffold-Tree-Merging Strategy for Prospective Bioactivity Annotation of γ-Pyrones†
Article first published online: 14 APR 2010
Copyright © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Angewandte Chemie International Edition
Volume 49, Issue 21, pages 3666–3670, May 10, 2010
How to Cite
Wetzel, S., Wilk, W., Chammaa, S., Sperl, B., Roth, Anke G., Yektaoglu, A., Renner, S., Berg, T., Arenz, C., Giannis, A., Oprea, Tudor I., Rauh, D., Kaiser, M. and Waldmann, H. (2010), A Scaffold-Tree-Merging Strategy for Prospective Bioactivity Annotation of γ-Pyrones. Angew. Chem. Int. Ed., 49: 3666–3670. doi: 10.1002/anie.200906555
We thank Peter Ertl, Ansgar Schuffenhauer, and Silvio Roggo from the Novartis Institute of Biomedical Research, Basel for stimulating discussions. This research was supported by the Max Planck Society, the State of North Rhine–Westphalia, and the European Regional Development Fund, as well as by the German Federal Ministry for Education and Research through the German National Genome Research Network Plus (NGFN-Plus; grant No. BMBF 01GS08102, D.R., H.W.). S.C. is grateful to the Ministerio de Educación y Ciencia of Spain for a postdoctoral fellowship. Software was generously supplied by Accelrys/SciTegic (PipelinePilot) and Chapman & Hall/CRC (Informa and Openeye, OEChem). S.W. is grateful to Novartis for a PhD scholarship. Part of this project was supported by NIH grant 1U54MH084690 (T.I.O.). The research of B.S. and T.B. was generously supported by the Department of Molecular Biology (director: Axel Ullrich) at the Max Planck Institute of Biochemistry and the Bundesministerium für Bildung und Forschung (NGFN-2, grant 01GS0451 to T.B.).
- Issue published online: 6 MAY 2010
- Article first published online: 14 APR 2010
- Manuscript Revised: 4 MAR 2010
- Manuscript Received: 20 NOV 2009
- Max Planck Society
- State of North Rhine–Westphalia
- European Regional Development Fund
- German Federal Ministry for Education and Research. Grant Number: BMBF 01GS08102
- NIH. Grant Number: 1U54MH084690
- chemical space;
- natural products;
- scaffold trees;
- target space
Tactical target setting: The merging of natural product and non-natural product based hierarchical scaffold trees annotated with bioactivity (see schematic illustration) together with brachiation along structural lines of biological relevance provides a novel strategy for the prospective identification of protein targets for compound collections inspired by natural product structures.