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Computational Toxicology pp 181–197Cite as

Molecular Docking for Predictive Toxicology

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 1800))

Abstract

Molecular docking is an in silico method widely applied in drug discovery programs to predict the binding mode of a given molecule interacting with a specific biological target. This computational technique is today emerging also in the field of predictive toxicology for regulatory purposes, being for instance successfully applied to develop classification models for the prediction of the endocrine disruptor potential of chemicals. Herein, we describe the protocol for adapting molecular docking to the purposes of predictive toxicology.

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Acknowledgments

This work was supported by FIRB [Futuro in Ricerca 2012, RBFR12SJA8_003] and the Programma IDEA 2011. We acknowledge the US Environmental Protection Agency (US-EPA) for providing us high-quality androgenic experimental data.

Author information

Authors and Affiliations

  1. Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari Aldo Moro, Bari, Italy

    Orazio Nicolotti

  2. Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari “Aldo Moro”, Bari, Italy

    Daniela Trisciuzzi, Domenico Alberga, Francesco Leonetti & Giuseppe F. Mangiatordi

  3. Dipartimento di Farmacia, Università degli Studi di Napoli “Federico II”, Naples, Italy

    Ettore Novellino

Authors
  1. Daniela Trisciuzzi
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  2. Domenico Alberga
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  3. Francesco Leonetti
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  4. Ettore Novellino
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  5. Orazio Nicolotti
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  6. Giuseppe F. Mangiatordi
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Corresponding author

Correspondence to Giuseppe F. Mangiatordi .

Editor information

Editors and Affiliations

  1. Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari Aldo Moro, Bari, Italy

    Orazio Nicolotti

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Trisciuzzi, D., Alberga, D., Leonetti, F., Novellino, E., Nicolotti, O., Mangiatordi, G.F. (2018). Molecular Docking for Predictive Toxicology. In: Nicolotti, O. (eds) Computational Toxicology. Methods in Molecular Biology, vol 1800. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-7899-1_8

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  • DOI: https://doi.org/10.1007/978-1-4939-7899-1_8

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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-7898-4

  • Online ISBN: 978-1-4939-7899-1

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