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Systems Chemical Biology pp 273–309Cite as

In Silico Target Prediction for Small Molecules

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 1888))

Abstract

Drugs modulate disease states through their actions on targets in the body. Determining these targets aids the focused development of new treatments, and helps to better characterize those already employed. One means of accomplishing this is through the deployment of in silico methodologies, harnessing computational analytical and predictive power to produce educated hypotheses for experimental verification. Here, we provide an overview of the current state of the art, describe some of the well-established methods in detail, and reflect on how they, and emerging technologies promoting the incorporation of complex and heterogeneous data-sets, can be employed to improve our understanding of (poly)pharmacology.

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Acknowledgment

This research was supported by the European Union Framework Programme for Research and Innovation (Horizon 2020, Marie Skłodowska-Curie ITN grant number 675555 ‘AEGIS’), and the OPO-Foundation Zurich.

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Authors and Affiliations

  1. Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Zurich, Switzerland

    Ryan Byrne & Gisbert Schneider

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  1. Ryan Byrne
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  2. Gisbert Schneider
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Correspondence to Gisbert Schneider .

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  1. Department of Chemical Biology, Max Planck Institute of Molecular Physiology, Dortmund, Germany

    Slava Ziegler

  2. Department of Chemical Biology, Max Planck Institute of Molecular Physiology, Dortmund, Germany

    Herbert Waldmann

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Byrne, R., Schneider, G. (2019). In Silico Target Prediction for Small Molecules. In: Ziegler, S., Waldmann, H. (eds) Systems Chemical Biology. Methods in Molecular Biology, vol 1888. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-8891-4_16

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  • DOI: https://doi.org/10.1007/978-1-4939-8891-4_16

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  • Print ISBN: 978-1-4939-8890-7

  • Online ISBN: 978-1-4939-8891-4

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