Optimal assignment methods for ligand-based virtual screening

doi:10.1186/1758-2946-1-14

Journal of Cheminformatics

Volume 1

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Hinselmann G
Fechner N
Zell A

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Fechner N
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Research article

Optimal assignment methods for ligand-based virtual screening

Andreas Jahn , Georg Hinselmann , Nikolas Fechner and Andreas Zell

University of Tübingen, Center for Bioinformatics Tübingen (ZBIT), Sand 1, 72076 Tübingen, Germany

author email corresponding author email

Journal of Cheminformatics 2009, 1:14doi:10.1186/1758-2946-1-14


Published:	25 August 2009

Additional files

Additional file 1:

Complete list atom and bond descriptors of the OAK. The file OAK_descriptorlist.pdf lists all 32 descriptors of the OAK used in this study.

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Additional file 2:

Archive of the result files. The file Results.tar.gz is a Gzip compressed Tar archive containing the results file of each method for each data set. The result files are tab-separated plain text files including the following information: method name, active data set with size, cluster information and the distribution of the molecules over the clusters, decoy data set with size, ratio active:decoy, AUC, awAUC, BEDROC scores for predefined alpha values as suggested by Truchon and Bayly [63], relative enrichment factor [67], ROC enrichments, awROC enrichments at predefined false positive fractions, chemotype enrichment, ROC data points, and the ranking of each structure.

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