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How Far Chemistry and Toxicology are Computational Sciences?

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Methods and Experimental Techniques in Computer Engineering

Part of the book series: SpringerBriefs in Applied Sciences and Technology ((BRIEFSPOLIMI))

Abstract

In this chapter we describe the basis of computational chemistry and discuss how computational methods have been extended to biology, and toxicology in particular. Since about 20 years, chemical experimentation is more and more replaced by modelling and virtual experimentation. Computer modelling of biological properties is still a debated topic. However, the need of safety assessment of chemicals is pushing toxicology towards computer modelling. The term in silico discovery is now applied to chemical design, to computational toxicology, and to drug discovery. We discuss how the experimental practice in biological science is moving more and more towards computer modelling and simulation. Such virtual experiments confirm hypotheses, provide data for regulation, and help in designing new chemicals.

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Authors and Affiliations

  1. Dipartimento di Elettronica, Informazione e Bioingegneria, Politecnico di Milano, Milan, Italy

    Giuseppina Gini

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  1. Giuseppina Gini
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Correspondence to Giuseppina Gini .

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Editors and Affiliations

  1. Dipartimento di Elettronica,Informazione e Bioingegneria, Politecnico di Milano, Milan, Italy

    Francesco Amigoni

  2. Dipartimento di Elettronica,Informazione e Bioingegneria, Politecnico di Milano, Milan, Italy

    Viola Schiaffonati

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Gini, G. (2014). How Far Chemistry and Toxicology are Computational Sciences?. In: Amigoni, F., Schiaffonati, V. (eds) Methods and Experimental Techniques in Computer Engineering. SpringerBriefs in Applied Sciences and Technology(). Springer, Cham. https://doi.org/10.1007/978-3-319-00272-9_2

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  • DOI: https://doi.org/10.1007/978-3-319-00272-9_2

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-319-00271-2

  • Online ISBN: 978-3-319-00272-9

  • eBook Packages: EngineeringEngineering (R0)

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