Computational Toxicology

Volume I

  • Brad Reisfeld
  • Arthur N. Mayeno

Part of the Methods in Molecular Biology book series (MIMB, volume 929)

Table of contents

  1. Front Matter
    Pages i-xi
  2. Introduction

    1. Front Matter
      Pages 1-1
    2. Brad Reisfeld, Arthur N. Mayeno
      Pages 3-7
    3. Yu-Mei Tan, Rory Conolly, Daniel T. Chang, Rogelio Tornero-Velez, Michael R. Goldsmith, Shane D. Peterson et al.
      Pages 9-19
    4. Sandhya Kortagere, Markus Lill, John Kerrigan
      Pages 21-48
  3. Mathematical and Computational Modeling

    1. Front Matter
      Pages 49-49
    2. Lisette G. de Pillis, Ami E. Radunskaya
      Pages 51-74
    3. Arthur N. Mayeno, Brad Reisfeld
      Pages 75-89
  4. Cheminformatics and Chemical Property Prediction

    1. Front Matter
      Pages 91-91
    2. John C. Dearden
      Pages 93-138
    3. Michael R. Goldsmith, Shane D. Peterson, Daniel T. Chang, Thomas R. Transue, Rogelio Tornero-Velez, Yu-Mei Tan et al.
      Pages 139-165
    4. Muthukumarasamy Karthikeyan, Renu Vyas
      Pages 167-192
    5. Janna Hastings, Zara Josephs, Christoph Steinbeck
      Pages 193-219
    6. Antony J. Williams, Sean Ekins, Ola Spjuth, Egon L. Willighagen
      Pages 221-241
    7. Xiaolin Cheng, Ivaylo Ivanov
      Pages 243-285
  5. Pharmacokinetic and Pharmacodynamic Modeling

    1. Front Matter
      Pages 287-287
    2. Pavan Vajjah, Geoffrey K. Isbister, Stephen B. Duffull
      Pages 289-312
    3. Walter S. Woltosz, Michael B. Bolger, Viera Lukacova
      Pages 313-336
    4. A. K. Madan, Harish Dureja
      Pages 337-357
    5. Sandhya Kortagere, Matthew D. Krasowski, Sean Ekins
      Pages 359-375
    6. Johan Gabrielsson, Daniel Weiner
      Pages 377-389
    7. James B. Bassingthwaighte, Erik Butterworth, Bartholomew Jardine, Gary M. Raymond
      Pages 391-438
    8. Jerry L. Campbell Jr., Rebecca A. Clewell, P. Robinan Gentry, Melvin E. Andersen, Harvey J. Clewell III
      Pages 439-499
    9. Elaina M. Kenyon
      Pages 501-520
    10. Jean Lou Dorne, Billy Amzal, Frédéric Bois, Amélie Crépet, Jessica Tressou, Philippe Verger
      Pages 521-581
    11. Melanie A. Felmlee, Marilyn E. Morris, Donald E. Mager
      Pages 583-600
  6. Back Matter
    Pages 601-613

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.


chemical property prediction cheminformatics computational modeling mathematical modeling pharmacodynamic modeling pharmacokinetic modeling

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 978-1-62703-049-6
  • Online ISBN 978-1-62703-050-2
  • Series Print ISSN 1064-3745
  • Series Online ISSN 1940-6029
  • Buy this book on publisher's site