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- W2213138713 abstract "This paper evaluates the use of the fuzzy k-means clustering method for the clustering of files of 2D chemical structures. Simulated property prediction experiments with the Starlist file of logP values demonstrate that use of the fuzzy k-means method can, in some cases, yield results that are superior to those obtained with the conventional k-means method and with Ward's clustering method. Clustering of several small sets of agrochemical compounds demonstrate the ability of the fuzzy k-means method to highlight multicluster membership and to identify outlier compounds, although the former can be difficult to interpret in some cases." @default.
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- W2213138713 date "2004-04-10" @default.
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- W2213138713 title "Clustering Files of Chemical Structures Using the Fuzzy <i>k</i>-Means Clustering Method" @default.
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- W2213138713 doi "https://doi.org/10.1021/ci0342674" @default.
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