Computational Toxicology: Volume I

ISBN-13: 9781493958979 / Angielski / Miękka / 2016 / 612 str.

Brad Reisfeld; Arthur N. Mayeno

Spis treści

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

Blurb

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.