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In Silico Approaches for Predicting Adme Properties

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Recent Advances in QSAR Studies

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

Abstract

A drug requires a suitable pharmacokinetic profile to be efficacious in vivo in humans. The relevant pharmacokinetic properties include the absorption, distribution, metabolism, and excretion (ADME) profile of the drug. This chapter provides an overview of the definition and meaning of key ADME properties, recent models developed to predict these properties, and a guide as to how to select the most appropriate model(s) for a given query. Many tools using the state-of-the-art in silico methodology are now available to users, and it is anticipated that the continual evolution of these tools will provide greater ability to predict ADME properties in the future. However, caution must be exercised in applying these tools as data are generally available only for “successful” drugs, i.e., those that reach the marketplace, and little supplementary information, such as that for drugs that have a poor pharmacokinetic profile, is available. The possibilities of using these methods and possible integration into toxicity prediction are explored.

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Acknowledgement

The funding of the European Union 6th Framework CAESAR Specific Targeted Project (SSPI-022674-CAESAR) and OSIRIS Integrated Project (GOCE-037017-OSIRIS) is gratefully acknowledged.

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Authors and Affiliations

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

    Judith C. Madden

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  1. Judith C. Madden
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Correspondence to Judith C. Madden .

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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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Madden, J.C. (2010). In Silico Approaches for Predicting Adme Properties. 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_10

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