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Interactive exploration of chemical space with Scaffold Hunter

2009; Nature Portfolio; Volume: 5; Issue: 8 Linguagem: Inglês

10.1038/nchembio.187

1552-4469

Stefan Wetzel, Karsten Klein, Steffen Renner, Daniel Rauh, Tudor I. Oprea, Petra Mutzel, Herbert Waldmann,

Microbial Natural Products and Biosynthesis

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.