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Large Scale Mining of Molecular Fragments with Wildcards

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HoBB03_MofaWildcards_ida.pdf
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2003

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R. BERTHOLD, Michael, ed., Hans-Joachim LENZ, ed., Elizabeth BRADLEY, ed., Rudolf KRUSE, ed., Christian BORGELT, ed.. Advances in Intelligent Data Analysis V. Berlin, Heidelberg: Springer Berlin Heidelberg, 2003, pp. 376-385. Lecture Notes in Computer Science. 2810. ISBN 978-3-540-40813-0. Available under: doi: 10.1007/978-3-540-45231-7_35

Zusammenfassung

The main task of drug discovery is to find novel bioactive molecules, i.e., chemical compounds that, for example, protect human cells against a virus. One way to support solving this task is to analyze a database of known and tested molecules with the aim to build a classifier that predicts whether a novel molecule will be active or inactive, so that future chemical tests can be focused on the most promising candidates. In [1] an algorithm for constructing such a classifier was proposed that uses molecular fragments to discriminate between active and inactive molecules. In this paper we present two extensions of this approach: A special treatment of rings and a method that finds fragments with wildcards based on chemical expert knowledge.

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ISO 690HOFER, Heiko, Christian BORGELT, Michael R. BERTHOLD, 2003. Large Scale Mining of Molecular Fragments with Wildcards. In: R. BERTHOLD, Michael, ed., Hans-Joachim LENZ, ed., Elizabeth BRADLEY, ed., Rudolf KRUSE, ed., Christian BORGELT, ed.. Advances in Intelligent Data Analysis V. Berlin, Heidelberg: Springer Berlin Heidelberg, 2003, pp. 376-385. Lecture Notes in Computer Science. 2810. ISBN 978-3-540-40813-0. Available under: doi: 10.1007/978-3-540-45231-7_35
BibTex
@inproceedings{Hofer2003Large-5554,
  year={2003},
  doi={10.1007/978-3-540-45231-7_35},
  title={Large Scale Mining of Molecular Fragments with Wildcards},
  number={2810},
  isbn={978-3-540-40813-0},
  publisher={Springer Berlin Heidelberg},
  address={Berlin, Heidelberg},
  series={Lecture Notes in Computer Science},
  booktitle={Advances in Intelligent Data Analysis V},
  pages={376--385},
  editor={R. Berthold, Michael and Lenz, Hans-Joachim and Bradley, Elizabeth and Kruse, Rudolf and Borgelt, Christian},
  author={Hofer, Heiko and Borgelt, Christian and Berthold, Michael R.}
}
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