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Application of formal concept analysis to structure-activity relationships

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Abstract

An alternative method to perform structure activity relationships will be presented. This method is based on Discrete Mathematics, i.e. on concept lattice theory. Exploring a chemical data matrix, this mathematical method allows the derivation of “if-then”-rules. For example it can be hypothesized that a specific chlorinated alkane will pose a high toxic potential towards algae and will have a slight tendency for volatilization. 1997 / Accepted: 5 January 1998

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Authors and Affiliations

  1. Humboldt University Berlin, Institute of Chemistry, Hessische Strasse 1–2, D-10115 Berlin, Germany, , , , , , DE

    H.-G. Bartel

  2. Institute of Freshwater Ecology and Inland Fisheries, Department Ecohydrology, Rudower Chaussee 6a, D-12484 Berlin, Germany, , , , , , DE

    Rainer Brüggemann

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  1. H.-G. Bartel
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  2. Rainer Brüggemann
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Received: 14 October 1997 / Revised: 29 December

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Bartel, HG., Brüggemann, R. Application of formal concept analysis to structure-activity relationships. Fresenius J Anal Chem 361, 23–28 (1998). https://doi.org/10.1007/s002160050828

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  • DOI: https://doi.org/10.1007/s002160050828

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