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Antitargets: Prediction and Prevention of Drug Side Effects

Antitargets: Prediction and Prevention of Drug Side Effects

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Description

This practice-oriented handbook surveys current knowledge on the prediction and prevention of adverse drug reactions related to off-target activity of small molecule drugs. It is unique in collating the current approaches into a single source, and includes several highly instructive case studies that may be used as guidelines on how to improve drug development projects.
With its large section on ADME-related effects, this is key knowledge for every drug developer.
PART I: GENERAL ASPECTS
Why drugs fail: study on side effects in New Chemical Entities
Use of Broad Biological Profiling as a Relevant Descriptor to Describe and Differentiate Compounds: Structure-In Vitro (Pharmacology-ADME)-In Vivo (Safety) Relationships
PART II: ANTITARGETS: ION CHANNELS AND GPCRs
Pharmacological and regulatory aspects of QT prolongation
hERG Channel Physiology and Drug-Binding Structure-Activity Relationships
Qsar and Pharmacophores for Drugs Involved in hERG Blockage
GPCR Antitarget Modeling: Pharmacophore Models to Avoid GPCR-Mediated Side Effects
The Emergence of Serotonin 5-HT2B Receptors as Drug "Antitargets"
Computational Modeling of Selective Pharmacophores at the a1-Adrenergic Receptors
PART III: ANTITARGETS: CYTOCHROME P450s AND TRANSPORTERS
Cytochrome P450s: drug-drug interactions
Site of Metabolism Predictions: Facts and Experiences
Irreversible Cytochrome P450 Inhibition: Common Sub-Structures and Implications for Drug Development
MetaSite: Understanding CYP Antitarget Modeling for Early Toxicity Detection
Orphan Nuclear Receptor PXR-Mediated Gene Regulation in Drug Metabolism and Endobiotic Homeostasis
Ligand Features Essential for Cytochrome P450 Induction
Transporters and Drugs -
An Overview
Computational Models for P-Glycoprotein Substrates and Inhibitors
PART IV: CASE STUDIES OF DRUG OPTIMIZATION AGAINST ANTITARGETS
Selective Dipeptidyl Peptidase IV Inhibitors for the Treatment of Type 2 Diabetes: The Discovery of JANUVIA (Sitagliptin)
Strategy and Tactics for hERG Optimizations
Structure-Based In Silico Driven Optimization: Discovery of the Selective 5-HT1A Agonist PRX-00023