@article{Wetzel:2009uq,
	Abstract = {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.},
	Author = {Wetzel, Stefan and Klein, Karsten and Renner, Steffen and Rauh, Daniel and Oprea, Tudor I. and Mutzel, Petra and Waldmann, Herbert},
	Date-Added = {2012-01-04 22:38:56 -0500},
	Date-Modified = {2012-01-04 22:39:46 -0500},
	Doi = {10.1038/nchembio.187},
	Journal = {Nat.~Chem.~Biol.},
	Journal-Full = {Nature chemical biology},
	Keywords = {scaffold; java; application},
	Mesh = {Chemistry, Pharmaceutical; Computer Simulation; Databases, Factual; Models, Molecular; Small Molecule Libraries; Software},
	Month = {Aug},
	Number = {8},
	Pages = {581--583},
	Pmid = {19561620},
	Pst = {ppublish},
	Title = {Interactive exploration of chemical space with {Scaffold Hunter}},
	Volume = {5},
	Year = {2009},
	Bdsk-Url-1 = {http://dx.doi.org/10.1038/nchembio.187}}

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