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In Silico Methods

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Drug Discovery and Evaluation: Safety and Pharmacokinetic Assays

Abstract

In drug development, it is very important to evaluate the potential toxicological risk of a drug candidate as early as possible to reduce costs and time in drug development process. In the traditional way the toxicological risk of a compound is investigated with the help of a battery of in vivo and in vitro methods. Since the late 1970s many different in silico methods for the prediction of toxicity have been developed. The term in silico stems from the computer component silicium; in silico methods, therefore, refer to methods or prediction using computational approaches. In silico methods have the advantage that they can make fast predictions for a large set of compounds in a high-throughput mode. Another advantage is that in silico methods make their prediction based on the structure of a compound even before it has been synthesized. In silico methods can, therefore, be used at a very early stage in the drug development process, for compounds planned to be synthesized, for which no or only little compound is available, or also for impurities or degradation products later in the drug development process, for which no synthesis is available. However, good predictivity of an in silico method is crucial if the method is to be introduced into the drug development process.

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Author information

Authors and Affiliations

  1. R&D DSAR Preclinical Safety, Sanofi Deutschland GmbH, Industriepark Höchst, Frankfurt am Main, 65926, Germany

    Dr. Alexander Amberg

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  1. Dr. Alexander Amberg
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Correspondence to Alexander Amberg .

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Editors and Affiliations

  1. Sanofi Pharma Deutschland GmbH, A company of the Sanofi-Aventis Group Industriepark Hoechst, Frankfurt am Main, Germany

    Jochen Maas

  2. Dieburg, Germany

    Franz J. Hock

  3. Idstein, Germany

    Dieter Mayer

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© 2013 Springer-Verlag Berlin Heidelberg

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Amberg, A. (2013). In Silico Methods. In: Vogel, H.G., Maas, J., Hock, F.J., Mayer, D. (eds) Drug Discovery and Evaluation: Safety and Pharmacokinetic Assays. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-25240-2_55

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