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Intelligent Control and Computer Engineering pp 83–93Cite as

Predicting the Toxicity of Chemical Compounds Using GPTIPS: A Free Genetic Programming Toolbox for MATLAB

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Part of the book series: Lecture Notes in Electrical Engineering ((LNEE,volume 70))

Abstract

In this contribution GPTIPS, a free, open source MATLAB toolbox for performing symbolic regression by genetic programming (GP) is introduced. GPTIPS is specifically designed to evolve mathematical models of predictor response data that are “multigene” in nature, i.e. linear combinations of low order non-linear transformations of the input variables. The functionality of GPTIPS is demonstrated by using it to generate an accurate, compact QSAR (quantitative structure activity relationship) model of existing toxicity data in order to predict the toxicity of chemical compounds. It is shown that the low-order “multigene” GP methods implemented by GPTIPS can provide a useful alternative, as well as a complementary approach, to currently accepted empirical modelling and data analysis techniques. GPTIPS and documentation is available for download at http://sites.google.com/site/gptips4matlab/.

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Authors and Affiliations

  1. Northern Institute for Cancer Research, Newcastle University, Newcastle upon Tyne, UK

    Dominic P. Searson

  2. School of Chemical Engineering and Advanced Materials, Newcastle University, Newcastle upon Tyne, UK

    David E. Leahy

  3. School of Chemical Engineering and Advanced Materials, Newcastle University, Newcastle upon Tyne, UK

    Mark J. Willis

Authors
  1. Dominic P. Searson
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  2. David E. Leahy
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  3. Mark J. Willis
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Corresponding author

Correspondence to Dominic P. Searson .

Editor information

Editors and Affiliations

  1. International Association of Engineers, Hung To Road 37-39, Hong Kong, 3739, China, People's Republic

    Sio-Iong Ao

  2. Computer Science, Tijuana Institute of Technology, Tijuana, 91909, Mexico

    Oscar Castillo

  3. Fac. Information Science & Engineering, University of Canberra, Canberra, 2601, Aust Capital Terr, Australia

    Xu Huang

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Searson, D.P., Leahy, D.E., Willis, M.J. (2011). Predicting the Toxicity of Chemical Compounds Using GPTIPS: A Free Genetic Programming Toolbox for MATLAB. In: Ao, SI., Castillo, O., Huang, X. (eds) Intelligent Control and Computer Engineering. Lecture Notes in Electrical Engineering, vol 70. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0286-8_8

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  • DOI: https://doi.org/10.1007/978-94-007-0286-8_8

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-007-0285-1

  • Online ISBN: 978-94-007-0286-8

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