Computational Toxicology

Volume I
2013
ISBN: 978-1-62703-049-6
Verlag: Humana Press

Buch, Englisch, Band 929, 613 Seiten, Format (B × H): 183 mm x 260 mm, Gewicht: 1354 g

Reihe: Methods in Molecular Biology

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.

Zielgruppe

Professional/practitioner

Autoren/Hrsg.

Mayeno, Arthur N.

Reisfeld, Brad

Fachgebiete

• Medizin | Veterinärmedizin Medizin | Public Health | Pharmazie | Zahnmedizin Pharmazie
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Medizin | Veterinärmedizin Medizin | Public Health | Pharmazie | Zahnmedizin Medizin, Gesundheitswesen Medizinische Mathematik & Informatik
• Mathematik | Informatik EDV | Informatik Angewandte Informatik Bioinformatik
• Naturwissenschaften Biowissenschaften Angewandte Biologie Bioinformatik
• Naturwissenschaften Chemie Chemie Allgemein Pharmazeutische Chemie, Medizinische Chemie
• Medizin | Veterinärmedizin Medizin | Public Health | Pharmazie | Zahnmedizin Medizinische Fachgebiete Pharmakologie, Toxikologie

Inhaltsverzeichnis

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