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Screening Explorer–An Interactive Tool for the Analysis of Screening Results

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Laboratoire Génomique Bioinformatique et Applications, EA 4627, Conservatoire National des Arts et Métiers, 292 rue Saint Martin, 75003 Paris, France
*E-mail: [email protected] (M.M.).
Cite this: J. Chem. Inf. Model. 2016, 56, 12, 2281–2286
Publication Date (Web):November 3, 2016
https://doi.org/10.1021/acs.jcim.6b00283
Copyright © 2016 American Chemical Society
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    Abstract

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    Screening Explorer is a web-based application that allows for an intuitive evaluation of the results of screening experiments using complementary metrics in the field. The usual evaluation of screening results implies the separate generation and apprehension of the ROC, predictiveness, and enrichment curves and their global metrics. Similarly, partial metrics need to be calculated repeatedly for different fractions of a data set and there exists no handy tool that allows reading partial metrics simultaneously on different charts. For a deeper understanding of the results of screening experiments, we rendered their analysis straightforward by linking these metrics interactively in an interactive usable web-based application. We also implemented simple consensus scoring methods based on scores normalization, standardization (z-scores), and compounds ranking to evaluate the enrichments that can be expected through methods combination. Two demonstration data sets allow the users to easily apprehend the functions of this tool that can be applied to the analysis of virtual and experimental screening results. Screening Explorer is freely accessible at http://stats.drugdesign.fr.

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    • Retrospective structure-based virtual screenings on target AR from the DUD data set (25) using Surflex-dock, (24) ICM, (26) and Vina (27) (PDF)

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