期刊
NATURE CHEMICAL BIOLOGY
卷 5, 期 8, 页码 581-583出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/nchembio.187
关键词
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资金
- Max Planck Society
- State of North-Rhine Westphalia
- European Union Fonds for Regional Development
- German Federal Ministry for Education and Research
- BMBF [01GS08102]
- US National Institutes of Health [1U54MH084690]
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.
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