document: Median partitioning : a novel method for the selection of representative subsets from large compound pools A method termed median partitioning -LRB- MP -RRB- has been developed to select diverse sets of molecules from large compound pools . Unlike many other methods for subset selection , the MP approach does not depend on pairwise comparison of molecules and can therefore be applied to very large compound collections . The only time limiting step is the calculation of molecular descriptors for database compounds . MP employs arrays of property descriptors with little correlation to divide large compound pools into partitions from which representative molecules can be selected . In each of n subsequent steps , a population of molecules is divided into subpopulations above and below the median value of a property descriptor until a desired number of 2/sup n / partitions are obtained . For descriptor evaluation and selection , an entropy formulation was embedded in a genetic algorithm . MP has been applied to generate a subset of the Available Chemicals Directory , and the results have been compared with cell-based partitioning
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