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@article{Willighagen2017,
  author = {Willighagen E.L., Mayfield J.W., Alvarsson J. et al.},
  title = {The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching},
  journal = {J. Cheminform.},
  number =  {9(33)},
  year = 2017,
  doi = {https://doi.org/10.1186/s13321-017-0220-4}
}

@article{Schoening2017,
  author = {Verena Schöning and Felix Hammann and Mark Peinl and Jürgen Drewe},
  title = {Editor's Highlight: Identification of Any Structure-Specific Hepatotoxic Potential of Different Pyrrolizidine Alkaloids Using Random Forests and Artificial Neural Networks},
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  number = 160,
  pages = {361-370},
}

@article{EFSA2011,
  author = {EFSA},
  title = {Scientific Opinion on Pyrrolizidine alkaloids in food and feed},
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  year = 2011,
  number = 9,
  pages = {1-134},
}

@book{Mattocks1986,
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  publisher = {Academic Press},
}

@article{Maaten2008,
  author = {van der Maaten, L.J.P. and Hinton, G.E.},
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}

@article{Helma2018,
  author = { Christoph Helma and David Vorgrimmler and Denis Gebele and Martin Gütlein and Barbara Engeli and Jürg Zarn and Benoit Schilter and Elena Lo Piparo},
  title = "Modeling Chronic Toxicity: A comparison of experimental variability with {(Q)SAR}/read-across predictions",
  year = 2018,
  journal = {Frontiers in Pharmacology},
  number = 9,
  pages = "413",
}


@article{Benigni1988,
author = { R.   Benigni  and  A.   Giuliani },
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URL = { 
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},
eprint = { 
        https://doi.org/10.1080/15287398809531194
    
}

}

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}

@article{Hansen2009,
  author = {Hansen, Katja and Mika, Sebastian and Schroeter, Timon and Sutter, Andreas and ter Laak, Antonius and Steger-Hartmann, Thomas and Heinrich, Nikolaus and Müller, Klaus-Robert},
  title = {Benchmark Data Set for in Silico Prediction of Ames Mutagenicity},
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}

@article{Yap2011,
  author = "Yap, CW.",
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  title = "PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints",
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  pages = "1466-74"
}

@Article{Bender2004,
  author =       "Andreas Bender and  Hamse Y. Mussa and Robert C.
                 Glen and Stephan Reiling",
  title =        "Molecular Similarity Searching Using Atom
                 Environments, Information-Based Feature Selection, and
                 a Naïve Bayesian Classifier",
  journal =      "Journal of Chemical Information and Computer
                 Sciences",
  volume =       "44",
  number =       "1",
  pages =        "170--178",
  year =         "2004",
  DOI =          "10.1021/ci034207y",
  note =         "PMID: 14741025",
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}

@article{OBoyle2011a,
  abstract = {{BACKGROUND: A frequent problem in computational modeling is the interconversion of chemical structures between different formats. While standard interchange formats exist (for example, Chemical Markup Language) and de facto standards have arisen (for example, SMILES format), the need to interconvert formats is a continuing problem due to the multitude of different application areas for chemistry data, differences in the data stored by different formats (0D versus 3D, for example), and competition between software along with a lack of vendor-neutral formats.RESULTS: We discuss, for the first time, Open Babel, an open-source chemical toolbox that speaks the many languages of chemical data. Open Babel version 2.3 interconverts over 110 formats. The need to represent such a wide variety of chemical and molecular data requires a library that implements a wide range of cheminformatics algorithms, from partial charge assignment and aromaticity detection, to bond order perception and canonicalization. We detail the implementation of Open Babel, describe key advances in the 2.3 release, and outline a variety of uses both in terms of software products and scientific research, including applications far beyond simple format interconversion.CONCLUSIONS: Open Babel presents a solution to the proliferation of multiple chemical file formats. In addition, it provides a variety of useful utilities from conformer searching and 2D depiction, to filtering, batch conversion, and substructure and similarity searching. For developers, it can be used as a programming library to handle chemical data in areas such as organic chemistry, drug design, materials science, and computational chemistry. It is freely available under an open-source license from http://openbabel.org.}},
  added-at = {2019-03-11T21:00:05.000+0100},
  author = {O'Boyle, Noel and Banck, Michael and James, Craig and Morley, Chris and Vandermeersch, Tim and Hutchison, Geoffrey},
  biburl = {https://www.bibsonomy.org/bibtex/27ab2699fef73132efcfa6853c3031bf0/fairybasslet},
  booktitle = {Journal of Cheminformatics},
  citeulike-article-id = {9866193},
  citeulike-linkout-0 = {http://dx.doi.org/doi:10.1186/1758-2946-3-33},
  citeulike-linkout-1 = {http://www.jcheminf.com/content/3/1/33},
  citeulike-linkout-2 = {http://dx.doi.org/10.1186/1758-2946-3-33},
  citeulike-linkout-3 = {http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3198950/},
  citeulike-linkout-4 = {http://view.ncbi.nlm.nih.gov/pubmed/21982300},
  citeulike-linkout-5 = {http://www.hubmed.org/display.cgi?uids=21982300},
  citeulike-linkout-6 = {http://link.springer.com/article/10.1186/1758-2946-3-33},
  day = 07,
  doi = {doi:10.1186/1758-2946-3-33},
  interhash = {c20842ab14c8a3bbd2dcf3e8072b82d1},
  intrahash = {7ab2699fef73132efcfa6853c3031bf0},
  issn = {1758-2946},
  journal = {J. Cheminf.},
  keywords = {chemical-file-formats computer-program cpsst open-babel open-source software-library toolkit},
  month = oct,
  number = 1,
  pages = 33,
  pdf = {file:///H:/publications/OBoyle2011a.pdf},
  pmcid = {PMC3198950},
  pmid = {21982300},
  posted-at = {2011-11-08 10:20:24},
  priority = {2},
  publisher = {Chemistry Central Ltd},
  timestamp = {2019-03-11T21:06:37.000+0100},
  title = {{Open Babel: An open chemical toolbox}},
  url = {http://www.jcheminf.com/content/3/1/33},
  volume = 3,
  year = 2011
}

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  year =         "2013",
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  volume =       "4",
  author =       "Andreas Maunz and Martin G{\"{u}}tlein and Micha
                 Rautenberg and David Vorgrimmler and Denis Gebele and
                 Christoph Helma",
  title =        "lazar: a modular predictive toxicology framework",
  journal =      "Frontiers in Pharmacology",
}

@Article{doi:10.1021/ci00057a005,
  author =       "David Weininger",
  title =        "SMILES, a chemical language and information system. 1.
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}

@Article{OBoyle2011,
  DOI =          "10.1186/1758-2946-3-33",
  URL =          "http://dx.doi.org/10.1186/1758-2946-3-33",
  year =         "2011",
  publisher =    "Springer Science and Business Media",
  volume =       "3",
  number =       "1",
  pages =        "33",
  author =       "Noel M OBoyle and Michael Banck and Craig A James and
                 Chris Morley and Tim Vandermeersch and Geoffrey R
                 Hutchison",
  title =        "Open Babel: An open chemical toolbox",
  journal =      "Journal of Cheminformatics",
}

@Article{mazzatorta08,
  author =       "Paolo Mazzatorta and Manuel Dominguez Estevez and
                 Myriam Coulet and Benoit Schilter",
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  note =         "PMID: 18803370",
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}

@Manual{pls,
  title =        "pls: Partial Least Squares and Principal Component
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  author =       "Bjørn-Helge Mevik and Ron Wehrens and Kristian Hovde
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  year =         "2015",
  note =         "R package version 2.5-0",
  URL =          "https://CRAN.R-project.org/package=pls",
}

@Article{Kuhn08,
  author =       "Max Kuhn",
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  year =         "2008",
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  author =       "Nina Jeliazkova and Charalampos Chomenidis and Philip
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                 and Cristian R. Munteanu and Haralambos Sarimveis and
                 Bart Smeets and Pantelis Sopasakis and Georgia Tsiliki
                 and David Vorgrimmler and Egon Willighagen",
  title =        "The eNanoMapper database for nanomaterial safety
                 information",
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  pages =        "1609–1634",
  number =       "6",
  year =         "2015",
  DOI =          "doi:10.3762/bjnano.6.165",
}

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  author =       "B. Fowler and S. Savage and B. Mendez",
  year =         "2011",
  title =        "White paper: Protecting public health in the 21st
                 century: the case for computational toxicology",
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}

@Article{LoPiparo2014,
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  author =       "Schilter, B. and Benigni, R. and Boobis, A. and Chiodini, A. and
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                 Thiel A. and A. Worth",
  title =        "Establishing the level of safety concern for chemicals
                 in food without the need for toxicity testing",
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  author =       "{ECHA}",
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