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Combinatorial Chemistry & High Throughput Screening


ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

Analysis and Prediction of Combinatorial Chemistry Synthesis and Screening Data

Author(s): Nanxiang Ge, Paul Fogel, Sidney S. Young, Richard E. Austin, Eric Wegrzyniak and James A. Connelly

Volume 9, Issue 6, 2006

Page: [465 - 472] Pages: 8

DOI: 10.2174/138620706777698508

Price: $65


The goal of combinatorial chemistry is to simultaneously synthesize sets of compounds possessing properties that are then distinguished through screening. As the size of a compound set increases, data analysis becomes more challenging. Analysis of Variance (ANOVA) is an accepted statistical method that offers a straightforward solution to this problem. Two steps encountered by combinatorial scientists appear well suited to ANOVA: the prediction of synthetic outcomes (purity and yield) of set members and the analysis of screening data to identify combinations of reagent inputs that result in molecules with a desired property. To illustrate, a subset of a combinatorial array, referred to as a reaction rehearsal set, is evaluated to create a model predictive of the individual synthetic outcomes of the full matrix. In a second exercise, the biochemical screening data obtained from a combinatorial library is analyzed to identify reagent interactions that result in molecules possessing the sought activity.

Keywords: Analysis of variance, ANOVA, linear model, combinatorial chemistry

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