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Computational analysis of molecular diversity for drug discovery

This paper provides a brief introduction to modem techniques for the computational analysis of molecular diversity and then discusses current work on the selection of structurally diverse sets of compounds using dissimilarity-based and partition-based approaches to selection. The first study involves a genetic algorithm for designing combinatorial libraries; the second study involves four schemes for defining the sizes of the bins in a partition, and discusses ways in which the effectiveness of such schemes can be measured.