Lakshmi B. Akella

Felix Kopp1
Christopher F. Stratton1
1Felix Kopp
1Christopher F. Stratton
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Combinatorial chemistry and high-throughput screening technologies produce huge amounts of data on a regular basis. Sieving through these libraries of compounds and their associated assay data to identify appropriate series for follow-up is a daunting task, which has created a need for computational techniques that can find coherent islands of(More)
Macrocycles are key structural elements in numerous bioactive small molecules and are attractive targets in the diversity-oriented synthesis of natural product-based libraries. However, efficient and systematic access to diverse collections of macrocycles has proven difficult using classical macrocyclization reactions. To address this problem, we have(More)
Integration of flexible data-analysis tools with cheminformatics methods is a prerequisite for successful identification and validation of "hits" in high-throughput screening (HTS) campaigns. We have designed, developed, and implemented a suite of robust yet flexible cheminformatics tools to support HTS activities at the Broad Institute, three of which are(More)
Optimizable k-dissimilarity (OptiSim) selection entails drawing a series of subsamples of size k from a population and choosing the "best" candidate from each such subsample for inclusion in the selection set. By varying the size of the subsample, one can control the balance between representativeness and diversity in the selection set obtained. In the(More)
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