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