A Constant Time Algorithm for Estimating the Diversity of Large Chemical Libraries

Abstract

We describe a novel diversity metric for use in the design of combinatorial chemistry and high-throughput screening experiments. The method estimates the cumulative probability distribution of intermolecular dissimilarities in the collection of interest and then measures the deviation of that distribution from the respective distribution of a uniform sample… (More)
DOI: 10.1021/ci000091j

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