Large Scale Mining of Molecular Fragments with Wildcards

Hofer, Heiko; Borgelt, Christian; Berthold, Michael R.

Large Scale Mining of Molecular Fragments with Wildcards

Dateien

HoBB03_MofaWildcards_ida.pdfGröße: 163.94 KBDownloads: 431

Datum

2003

Autor:innen

Hofer, Heiko

Borgelt, Christian

Berthold, Michael R.

Open Access-Veröffentlichung

Open Access Green

Sammlungen

Informatik und Informationswissenschaft

Publikationstyp

Beitrag zu einem Konferenzband

Publikationsstatus

Published

Erschienen 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

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.

Fachgebiet (DDC)

004 Informatik

Zitieren

ISO 690

HOFER, 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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Universitätsbibliographie

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