Brief Communication abstract
Nature Chemical Biology 5, 581 - 583 (2009)
Published online: 28 June 2009 | Corrected online: 18 August 2009 | doi:10.1038/nchembio.187
There is a Corrigendum (September 2009) associated with this Brief Communication.
Interactive exploration of chemical space with Scaffold Hunter
Stefan Wetzel1,2, Karsten Klein3, Steffen Renner1,2,6, Daniel Rauh4, Tudor I Oprea5, Petra Mutzel3 & Herbert Waldmann1,2
We describe Scaffold Hunter, a highly interactive computer-based tool for navigation in chemical space that fosters intuitive recognition of complex structural relationships associated with bioactivity. The program reads compound structures and bioactivity data, generates compound scaffolds, correlates them in a hierarchical tree-like arrangement, and annotates them with bioactivity. Brachiation along tree branches from structurally complex to simple scaffolds allows identification of new ligand types. We provide proof of concept for pyruvate kinase.
- Chemical Biology, Max-Planck-Institute of Molecular Physiology, Dortmund, Germany.
- Chemical Biology, Technical University of Dortmund, Dortmund, Germany.
- Chair of Algorithm Engineering, Department of Computer Science, Technical University Dortmund, Dortmund, Germany.
- Chemical Genomics Centre of the Max Planck Society, Dortmund, Germany.
- University of New Mexico School of Medicine, Division of Biocomputing, University of New Mexico, Albuquerque, New Mexico, USA.
- Present address: Novartis Institutes for BioMedical Research, Basel, Switzerland.
Correspondence to: Herbert Waldmann1,2 e-mail: herbert.waldmann@mpi-dortmund.mpg.de
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