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Computational Toxicology Methods in Chemical Library Design and High-Throughput Screening Hit Validation

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Computational Toxicology

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

Abstract

The discovery of molecular toxicity in a clinical drug candidate can have a significant impact on both the cost and timeline of the drug discovery process. Early identification of potentially toxic compounds during screening library preparation or, alternatively, during the hit validation process, is critical to ensure that valuable time and resources are not spent pursuing compounds that may possess a high propensity for human toxicity. This chapter focuses on the application of computational molecular filters, applied either prescreening or postscreening, to identify and remove known reactive and/or potentially toxic compounds from consideration in drug discovery campaigns.

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Acknowledgments

This work was supported by NIH grant AI126755 and faculty development program funding from UTHSC College of Pharmacy to K.E.H.

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Authors and Affiliations

  1. Department of Pharmaceutical Sciences, University of Tennessee Health Science Center, Memphis, TN, USA

    Kirk E. Hevener

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  1. Kirk E. Hevener
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Corresponding author

Correspondence to Kirk E. Hevener .

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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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Hevener, K.E. (2018). Computational Toxicology Methods in Chemical Library Design and High-Throughput Screening Hit Validation. 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_13

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  • DOI: https://doi.org/10.1007/978-1-4939-7899-1_13

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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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