Computational Toxicology Volume I 1st Edition by Brad Reisfeld, Arthur Mayeno 1627030506 9781627030502

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ISBN 10: 1627030506 

ISBN 13: 9781627030502

Author: Brad Reisfeld, Arthur N. Mayeno

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.

Computational Toxicology Volume I 1st Table of contents:

Introduction to Computational Toxicology

Applications in Environmental Chemicals

Role of Computational Methods in Pharmaceutical Sciences

Best Practices in Mathematical Modeling

Tools and Techniques

Prediction of Physicochemical Properties

Integrating Computational Molecular Models with Mechanistic Toxicology

Chemical Structure Representations and Applications in Toxicity Modeling

Accessing and Utilizing Chemical Property Databases

Creating and Managing Chemical Property Databases for Toxicology Modeling

Molecular Dynamics in Toxicology

Introduction to Pharmacokinetics in Clinical Toxicology

Modeling Absorption Processes

Prediction of Pharmacokinetic Parameters

Ligand- and Structure-Based Pregnane X Receptor Models

Non-Compartmental Analysis in Pharmacokinetics

Compartmental Modeling for Biological Systems

Physiologically Based Pharmacokinetic/Toxicokinetic (PBPK/PBTK) Modeling

Interspecies Extrapolation in Toxicology

Population Effects and Variability Considerations

Mechanism-Based Pharmacodynamic Modeling

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Brad Reisfeld,Arthur Mayeno,Computational,Toxicology