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Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space.
Ansgar Schuffenhauer
Nathan Brown
Peter Ertl
Jeremy L. Jenkins
Paul Selzer
Jacques Hamon
Published in:
J. Chem. Inf. Model. (2007)
Keyphrases
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chemical structures
combining multiple clusterings
virtual screening
clustering algorithm
consensus clustering
k means
low dimensional
data clustering
hierarchical clustering
molecular biology
clustering method
high dimensional data
biological systems
drug discovery
data points
spectral clustering