Computational Toxicology

Volume II

  • Brad Reisfeld
  • Arthur N. Mayeno

Part of the Methods in Molecular Biology book series (MIMB, volume 930)

Table of contents

  1. Front Matter
    Pages i-xi
  2. Toxicological/Pharmacological Endpoint Prediction

    1. Front Matter
      Pages 1-1
    2. James Devillers
      Pages 3-27
    3. Nikolai Nikolov, Todor Pavlov, Jay R. Niemelä, Ovanes Mekenyan
      Pages 29-52
    4. Romualdo Benigni, Chiara Laura Battistelli, Cecilia Bossa, Mauro Colafranceschi, Olga Tcheremenskaia
      Pages 67-98
    5. A. K. Madan, Sanjay Bajaj, Harish Dureja
      Pages 99-124
    6. Andrew P. Worth, Silvia Lapenna, Rositsa Serafimova
      Pages 125-162
  3. Biological Network Modeling

    1. Front Matter
      Pages 163-163
    2. Reuben Thomas, Christopher J. Portier
      Pages 165-178
    3. Melody K. Morris, Ioannis Melas, Julio Saez-Rodriguez
      Pages 179-214
    4. Gilles Bernot, Jean-Paul Comet, Christine Risso-de Faverney
      Pages 215-234
  4. Biomarkers

    1. Front Matter
      Pages 251-251
    2. Harmony Larson, Elena Chan, Sucha Sudarsanam, Dale E. Johnson
      Pages 253-273
    3. Andrey I. Egorov, Dafina Dalbokova, Michal Krzyzanowski
      Pages 275-293
  5. Modeling for Regulatory Purposes (Risk and Safety Assessment)

    1. Front Matter
      Pages 295-295
    2. Raghuraman Venkatapathy, Nina Ching Y. Wang
      Pages 305-340
  6. Integrated Modeling/Systems Toxicology Approaches

    1. Front Matter
      Pages 355-355
    2. John Jack, John Wambaugh, Imran Shah
      Pages 375-397
    3. Nicola Cannata, Flavio Corradini, Emanuela Merelli, Luca Tesei
      Pages 399-426
  7. Mathematical and Statistical Background

    1. Front Matter
      Pages 427-427
    2. Kenneth Kuttler
      Pages 429-473
    3. Jiří Lebl
      Pages 475-498
    4. Paola Gramatica
      Pages 499-526
    5. Detlef Groth, Stefanie Hartmann, Sebastian Klie, Joachim Selbig
      Pages 527-547
    6. Shuying Yang, Daniela De Angelis
      Pages 581-595
    7. Frederic Y. Bois
      Pages 597-636
  8. Back Matter
    Pages 637-648

About this book


Rapid advances in computer science, biology, chemistry, and other disciplines are enabling powerful new computational tools and models for toxicology and pharmacology. These computational tools hold tremendous promise for advancing science, from streamlining drug efficacy and safety testing, to increasing the efficiency and effectiveness of risk assessment for environmental chemicals. Computational Toxicology provides biomedical and quantitative scientists with essential background, context, examples, useful tips, and an overview of current developments in the field. Divided into four sections, Volume I covers a wide array of methodologies and topics. Opening with an introduction to the field of computational toxicology and its current and potential applications, the volume continues with ’best practices’ in mathematical and computational modeling, followed by chemoinformatics and the use of computational techniques and databases to predict chemical properties and toxicity, as well as an overview of molecular dynamics.  The final section is a compilation of the key elements and main approaches used in pharmacokinetic and pharmacodynamic modeling, including the modeling of absorption, compartment and non-compartmental modeling, physiologically based pharmacokinetic modeling, interspecies extrapolation, and population effects. Written in the successful Methods in Molecular Biology™ series format where possible, chapters include introductions to their respective topics, lists of the materials and software tools used, methods, and notes on troubleshooting.

Authoritative and easily accessible, Computational Toxicology will allow motivated readers to participate in this exciting field and undertake a diversity of realistic problems of interest.


QSAR biological network modeling biomarkers gene expression networks regulatory networks

Editors and affiliations

  • Brad Reisfeld
    • 1
  • Arthur N. Mayeno
    • 2
  1. 1.School of Biomedical Engineering, Chemical & Biological EngineeringColorado State UniversityFort CollinsUSA
  2. 2., Chemical & Biological EngineeringColorado State UniversityFort CollinsUSA

Bibliographic information

  • DOI
  • Copyright Information Springer Science+Business Media, LLC 2013
  • Publisher Name Humana Press, Totowa, NJ
  • eBook Packages Springer Protocols
  • Print ISBN 978-1-62703-058-8
  • Online ISBN 978-1-62703-059-5
  • Series Print ISSN 1064-3745
  • Series Online ISSN 1940-6029
  • Buy this book on publisher's site