期刊
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS
卷 21, 期 6, 页码 598-604出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/qsar.200290002
关键词
diversity; molecular diversity analysis; structural diversity; subset selection
This paper reports a comparison of calculated molecular properties and of 2D fragment bit-strings when used for the selection of structurally diverse subsets of a file of 44295 compounds. MaxMin dissimilarity-based selection and k-means cluster-based selection are used to select subsets containing between 1% and 20% of the file. Investigation of the numbers of bioactive molecules in the selected subsets suggest: that the MaxMin subsets are noticeably superior to the k-means subsets; that the property-based descriptors are marginally superior to the fragment-based descriptors and that both approaches are noticeably superior to random selection.
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