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Comparing chemical fingerprints for ecotoxicology

Abstract

We present a comparison between 14 chemical ngerprints using 1D/2D features and PMCSFG, a data mining method that induces features based on maximum common subgraphs. We provide an experimental evaluation and discuss the usefulness of the di erent methods on ecotoxicology data. The features generated by data mining yield a similar performance for predicting toxicity, while they are more interpretable by chemists
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Dates and versions

hal-01023845 , version 1 (29-01-2015)

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  • HAL Id : hal-01023845 , version 1

Cite

Leander Schietgat, Bertrand Cuissart, Alban Lepailleur, Kurt de Grave, Bruno Crémilleux, et al.. Comparing chemical fingerprints for ecotoxicology. 6èmes journées de la Société Française de Chémoinformatique, Oct 2013, Nancy, France. ⟨hal-01023845⟩
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