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Chronic Rat Toxicity Prediction of Chemical Compounds Using Kernel Machines

  • Georg Hinselmann
  • Andreas Jahn
  • Nikolas Fechner
  • Andreas Zell
Part of the Lecture Notes in Computer Science book series (LNCS, volume 5483)

Abstract

A recently published study showed the feasibility of chronic rat toxicity prediction, an important task to reduce the number of animal experiments using the knowledge of previous experiments. We benchmarked various kernel learning approaches for the prediction of chronic toxicity on a set of 565 chemical compounds, labeled with the Lowest Observed Adverse Effect Level, and achieved a prediction error close to the interlaboratory reproducibility. ε-Support Vector Regression was used in combination with numerical molecular descriptors and the Radial Basis Function Kernel, as well as with graph kernels for molecular graphs, to train the models. The results show that a kernel approach improves the Mean Squared Error and the Squared Correlation Coefficient using leave-one-out cross-validation and a seeded 10-fold-cross-validation averaged over 10 runs. Compared to the state-of-the-art, the Mean Squared Error was improved up to MSEloo of 0.45 and MSEcv of 0.46±0.09 which is close to the theoretical limit of the estimated interlaboratory reproducibility of 0.41. The Squared Empirical Correlation Coefficient was improved to \(\text{Q}^2_{\text{loo}}\) of 0.58 and \(\text{Q}^2_{\text{\text{cv}}}\) of 0.57±0.10. The results show that numerical kernels and graph kernels are both suited for predicting chronic rat toxicity for unlabeled compounds.

Keywords

Support Vector Machine Mean Square Error Kernel Function Radial Basis Function Support Vector Regression 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2009

Authors and Affiliations

  • Georg Hinselmann
    • 1
  • Andreas Jahn
    • 1
  • Nikolas Fechner
    • 1
  • Andreas Zell
    • 1
  1. 1.Wilhelm-Schickard-Institute for Computer Science, Dept. Computer ArchitectureUniversity of TübingenTübingenGermany

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