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Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble.
Austin B. Yongye
Andreas Bender
Karina Martínez-Mayorga
Published in:
J. Comput. Aided Mol. Des. (2010)
Keyphrases
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ensemble methods
biologically relevant
clustering algorithm
clustering method
random forest
data analysis
training set
k means
cluster analysis
data sets
training data
knn
dimensionality reduction
information theoretic
biological networks