Large scale mining of molecular fragments with wildcards

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

Large scale mining of molecular fragments with wildcards

Dateien

Large_scale_mining_of_molecular_fragments_with_wildcards.pdfGröße: 59.15 KBDownloads: 449

Datum

2004

Autor:innen

Hofer, Heiko

Borgelt, Christian

Berthold, Michael R.

URI (zitierfähiger Link)

http://nbn-resolving.de/urn:nbn:de:bsz:352-opus-65746

Link zur Lizenz

Attribution-NonCommercial-NoDerivs 2.0 Generic

Open Access-Veröffentlichung

Open Access Green

Sammlungen

Informatik und Informationswissenschaft

Publikationstyp

Zeitschriftenartikel

Publikationsstatus

Published

Erschienen in

Intelligent Data Analysis. 2004, 8(5), pp. 495-504. ISSN 1088-467X. eISSN 1571-4128

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, 2004. Large scale mining of molecular fragments with wildcards. In: Intelligent Data Analysis. 2004, 8(5), pp. 495-504. ISSN 1088-467X. eISSN 1571-4128

BibTex

@article{Hofer2004Large-5517,
  year={2004},
  title={Large scale mining of molecular fragments with wildcards},
  number={5},
  volume={8},
  issn={1088-467X},
  journal={Intelligent Data Analysis},
  pages={495--504},
  author={Hofer, Heiko and Borgelt, Christian and Berthold, Michael R.}
}

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Universitätsbibliographie

Ja