Comprehensive Medicinal Chemistry II book cover

Comprehensive Medicinal Chemistry II

Volume 5: ADME-TOX APPROACHES

To be effective a drug must be Absorbed then Distributed to the site of action. It must also be Metabolised and Excreted without any measurable Toxicity (ADMET). This volume examines major ADMET issues, tools to measure these properties in vivo and in vitro and in-silico tools to predict and analyse effects. It concludes with a review of tools that can assist drug discovery in its early development stage.

Audience

For students and researchers in chemistry, biochemistry, medicinal chemistry and pharmacology and scientists working in the pharmaceutical industries.

Hardbound, 1181 Pages

Published: November 2006

Imprint: Elsevier

ISBN: 978-0-08-044518-2

Contents

  • Volume 5 ADME-Tox Approaches
    Introduction
    5.01 The Why and How of Absorption, Distribution, Metabolism, Excretion, and Toxicity Research
    Biological and In Vivo Aspects of Absorption, Distribution, Metabolism, Excretion, and Toxicity
    5.02 Clinical Pharmacokinetic Criteria for Drug Research
    5.03 In Vivo Absorption, Distribution, Metabolism, and Excretion Studies in Discovery and Development
    5.04 The Biology and Function of Transporters
    5.05 Principles of Drug Metabolism 1: Redox Reactions
    5.06 Principles of Drug Metabolism 2: Hydrolysis and Conjugation Reactions
    5.07 Principles of Drug Metabolism 3: Enzymes and Tissues
    5.08 Mechanisms of Toxification and Detoxification which Challenge Drug Candidates and Drugs
    5.09 Immunotoxicology
    Biological In Vitro Tools in Absorption, Distribution, Metabolism, Excretion, and Toxicity
    5.10 In Vitro Studies of Drug Metabolism
    5.11 Passive Permeability and Active Transport Models for the Prediction of Oral Absorption
    5.12 Biological In Vitro Models for Absorption by Nonoral Routes
    5.13 In Vitro Models for Examining and Predicting Brain Uptake of Drugs
    5.14 In Vitro Models for Plasma Binding and Tissue Storage
    5.15 Progress in Bioanalytics and Automation Robotics for Absorption, Distribution, Metabolism, and Excretion Screening
    Physicochemical tools in Absorption, Distribution, Metabolism, Excretion, and Toxicity
    5.16 Ionization Constants and Ionization Profiles
    5.17 Dissolution and Solubility
    5.18 Lipophilicity, Polarity, and Hydrophobicity
    5.19 Artificial Membrane Technologies to Assess Transfer and Permeation of Drugs in Drug Discovery
    5.20 Chemical Stability
    5.21 Solid-State Physicochemistry
    In Silico Tools in Absorption, Distribution, Metabolism, Excretion, and Toxicity
    5.22 Use of Molecular Descriptors for Absorption, Distribution, Metabolism, and Excretion Predictions
    5.23 Electrotopological State Indices to Assess Molecular and Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties
    5.24 Molecular Fields to Assess Recognition Forces and Property Spaces
    5.25 In Silico Prediction of Ionization
    5.26 In Silico Predictions of Solubility
    5.27 Rule-Based Systems to Predict Lipophilicity
    5.28 In Silico Models to Predict Oral Absorption
    5.29 In Silico Prediction of Oral Bioavailability
    5.30 In Silico Models to Predict Passage through the Skin and Other Barriers
    5.31 In Silico Models to Predict Brain Uptake
    5.32 In Silico Models for Interactions with Transporters
    5.33 Comprehensive Expert Systems to Predict Drug Metabolism
    5.34 Molecular Modeling and Quantitative Structure–Activity Relationship of Substrates and Inhibitors of Drug Metabolism Enzymes
    5.35 Modeling and Simulation of Pharmacokinetic Aspects of Cytochrome P450-Based Metabolic Drug–Drug Interactions
    5.36 In Silico Prediction of Plasma and Tissue Protein Binding
    5.37 Physiologically-Based Models to Predict Human Pharmacokinetic Parameters
    5.38 Mechanism-Based Pharmacokinetic–Pharmacodynamic Modeling for the Prediction of In Vivo Drug Concentration–Effect Relationships – Application in Drug Candidate Selection and Lead Optimization
    5.39 Computational Models to Predict Toxicity
    5.40 In Silico Models to Predict QT Prolongation
    5.41 The Adaptive In Combo Strategy
    Enabling Absorption, Distribution, Metabolism, Excretion, and Toxicity Strategies and Technologies in Early Development
    5.42 The Biopharmaceutics Classification System
    5.43 Metabonomics
    5.44 Prodrug Objectives and Design
    5.45 Drug–Polymer Conjugates

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