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Recent Advances in QSAR Studies pp 13–28Cite as

The Use of Quantum Mechanics Derived Descriptors in Computational Toxicology

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Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 8))

Abstract

The aim of this chapter is to outline the theoretical background and application of quantum mechanics (QM) derived descriptors in computational toxicology, specifically in (quantitative) structure–activity relationship models ((Q)SARs). The chapter includes a discussion of the mechanistic rationale for the need for such descriptors in terms of the underlying chemistry. Having established the mechanistic rationale for quantum mechanical descriptors, a brief discussion of the underlying mathematical theory to quantum mechanical methodologies is presented, the aim being to help the reader understand (in simple terms) the differences between the commonly used levels of theory that one finds when surveying the computational toxicological literature. Finally, the chapter highlights a number of (Q)SAR models in which QM descriptors have been utilised to model a range of toxicological effects

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Acknowledgment

The funding of the European Union Sixth Framework CAESAR Specific Targeted Project (SSPI-022674-CAESAR) and the comments of Dr Judith Madden, Liverpool John Moores University, are gratefully acknowledged.

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Authors and Affiliations

  1. School of Pharmacy and Chemistry, Liverpool John Moores University, Liverpool, L3 3AF, England

    Steven J Enoch

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  1. Steven J Enoch
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Correspondence to Steven J Enoch .

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Editors and Affiliations

  1. Dept. Chemistry, University of Gdansk, ul. Jana Sobieskiego 18, Gdansk, 80-952, Poland

    Tomasz Puzyn

  2. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, U.S.A.

    Jerzy Leszczynski

  3. Dept. Chemistry, John Moores University, Byrom St., Liverpool, L3 3AF, United Kingdom

    Mark T. Cronin

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Enoch, S.J. (2010). The Use of Quantum Mechanics Derived Descriptors in Computational Toxicology. In: Puzyn, T., Leszczynski, J., Cronin, M. (eds) Recent Advances in QSAR Studies. Challenges and Advances in Computational Chemistry and Physics, vol 8. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9783-6_2

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