Impact of different software implementations on the performance of the Maxmin method for diverse subset selection

Abstract

Besides the choice of an automated software method for selecting ‘maximally diverse’ compounds from a large pool of molecules, it is the implementation of the algorithm that critically determines the usefulness of the approach. The speed of execution of two implementations of the Maxmin algorithm is compared for the selection of maximally diverse subsets of… (More)
DOI: 10.1023/B:MODI.0000047503.82461.e8

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@article{Schmuker2004ImpactOD, title={Impact of different software implementations on the performance of the Maxmin method for diverse subset selection}, author={Michael Schmuker and Alireza Givehchi and Gisbert Schneider}, journal={Molecular Diversity}, year={2004}, volume={8}, pages={421-425} }