Computational Toxicology: Volume I by Brad ReisfeldComputational Toxicology: Volume I by Brad Reisfeld

Computational Toxicology: Volume I

EditorBrad Reisfeld, Arthur N. Mayeno

Hardcover | September 26, 2012

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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 BiologyT 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.
Title:Computational Toxicology: Volume IFormat:HardcoverDimensions:600 pages, 10 × 7.01 × 0.1 inPublished:September 26, 2012Publisher:Humana PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:1627030492

ISBN - 13:9781627030496

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Table of Contents

Part I. Introduction 1. What is Computational Toxicology?            Brad Reisfeld and Arthur N. Mayeno 2. Computational Toxicology - Application in Environmental Chemicals            Yu-Mei Tan, Rory Conolly, Daniel Chang, Rogelio Tornero-Velez, Michael-R. Goldsmith, Shane D. Peterson, and Curtis Dary 3. Role of Computational Methods in Pharmaceutical Sciences            Sandhya Kortagere, Markus Lill, and John Kerrigan Part II. Mathematical and Computational Modeling 4. Best Practices in Mathematical Modeling            Lisette G. de Pillis and Ami E. Radunskaya 5. Tools and Techniques            Arthur N. Mayeno and Brad Reisfeld  Part III. Cheminformatics and Chemical Property Prediction 6. Prediction of Physicochemical Properties            John C. Dearden 7. Informing Mechanistic Toxicology with Computational Molecular Models            Michael-R. Goldsmith, Shane D. Peterson, Daniel T. Chang, Thomas R. Transue, Rogelio Tornero-Velez, Yu-Mei Tan, and Curtis C. Dary 8. Chemical Structure Representations and Applications in Computational Toxicity            M. Karthikeyan and Renu Vyas 9. Accessing and Using Chemical Property Databases            Janna Hastings, Zara Josephs, and Christoph Steinbeck 10. Accessing, Using and Creating Chemical Property Databases for Computational Toxicology Modeling            Antony J. Williams, Sean Ekins, Ola Spjuth, and Egon L. Willighagen 11. Molecular Dynamics            Xiaolin Cheng and Ivaylo Ivanov Part IV. Pharmacokinetic and Pharmacodynamic Modeling 12. Introduction to Pharmacokinetics in Clinical Toxicology            Pavan Vajjah, Geoffrey K. Isbister, and Stephen B. Duffull 13. Modeling of Absorption            Walter S. Woltosz, Michael B. Bolger, and Viera Lukacova 14. Prediction of Pharmacokinetic Parameters            A.K. Madan and Harish Dureja 15. Ligand - And Structure-Based Pregnane X Receptor Models             Sandhya Kortagere, Matthew D. Krasowski, and Sean Ekins 16. Non-Compartmental Analysis            Johan Gabrielsson and Daniel Weiner 17. Compartmental Modeling in the Analysis of Biological Systems            James B. Bassingthwaighte, Erik Butterworth, Bartholomew Jardine, and Gary M. Raymond 18. Physicologically Based Pharmacokinetic/Toxicokinetic Modeling            Jerry L. Campbell, Jr., Rebecca A. Clewell, P. Robinan Gentry, Melvin E. Andersen, and Harvey J. Clewell, III 19. Interspecies Extrapolation            Elaina M. Kenyon 20. Population Effects and Variability            Jean Lou Dorne, Billy Amzal, Frédéric Bois, Amélie Crépet, Jessica Tressou, Philippe Verger 21. Mechanism-Based Pharmacodynamic Modeling            Melanie A. Felmlee, Marilyn E. Morris, and Donald E. Mager