Description
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(TM) 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. 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, Frdric Bois, Amlie Crpet, Jessica Tressou, Philippe Verger 21. Mechanism-Based Pharmacodynamic Modeling Melanie A. Felmlee, Marilyn E. Morris, and Donald E. Mager
