@article{Hahnke2010-11-30Pharm-52459,
  year={2010},
  doi={10.1002/jcc.21574},
  title={Pharmacophore alignment search tool : Influence of canonical atom labeling on similarity searching},
  number={15},
  volume={31},
  issn={0192-8651},
  journal={Journal of Computational Chemistry},
  pages={2810--2826},
  author={Hähnke, Volker and Rupp, Matthias and Krier, Mireille and Rippmann, Friedrich and Schneider, Gisbert}
}

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    <dc:creator>Hähnke, Volker</dc:creator>
    <dc:contributor>Schneider, Gisbert</dc:contributor>
    <dc:creator>Rupp, Matthias</dc:creator>
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    <dc:contributor>Rupp, Matthias</dc:contributor>
    <dc:contributor>Rippmann, Friedrich</dc:contributor>
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    <dc:contributor>Hähnke, Volker</dc:contributor>
    <dcterms:issued>2010-11-30</dcterms:issued>
    <dc:language>eng</dc:language>
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    <dcterms:title>Pharmacophore alignment search tool : Influence of canonical atom labeling on similarity searching</dcterms:title>
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    <dcterms:abstract xml:lang="eng">Previously, (Hähnke et al., J Comput Chem 2009, 30, 761) we presented the Pharmacophore Alignment Search Tool (PhAST), a ligand-based virtual screening technique representing molecules as strings coding pharmacophoric features and comparing them by global pairwise sequence alignment. To guarantee unambiguity during the reduction of two-dimensional molecular graphs to one-dimensional strings, PhAST employs a graph canonization step. Here, we present the results of the comparison of 11 different algorithms for graph canonization with respect to their impact on virtual screening. Retrospective screenings of a drug-like data set were evaluated using the BEDROC metric, which yielded averaged values between 0.4 and 0.14 for the best-performing and worst-performing canonization technique. We compared five scoring schemes for the alignments and found preferred combinations of canonization algorithms and scoring functions. Finally, we introduce a performance index that helps prioritize canonization approaches without the need for extensive retrospective evaluation.</dcterms:abstract>
    <dc:contributor>Krier, Mireille</dc:contributor>
    <dc:creator>Rippmann, Friedrich</dc:creator>
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