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In Silico Methods for Predicting Drug Toxicity

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Cover of 'In Silico Methods for Predicting Drug Toxicity'

Table of Contents

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    Book Overview
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    Chapter 1 QSAR Methods.
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    Chapter 2 In Silico 3D Modeling of Binding Activities.
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    Chapter 3 Modeling Pharmacokinetics.
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    Chapter 4 Modeling ADMET.
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    Chapter 5 In Silico Prediction of Chemically Induced Mutagenicity: How to Use QSAR Models and Interpret Their Results.
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    Chapter 6 In Silico Methods for Carcinogenicity Assessment.
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    Chapter 7 VirtualToxLab: Exploring the Toxic Potential of Rejuvenating Substances Found in Traditional Medicines.
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    Chapter 8 In Silico Model for Developmental Toxicity: How to Use QSAR Models and Interpret Their Results.
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    Chapter 9 In Silico Models for Repeated-Dose Toxicity (RDT): Prediction of the No Observed Adverse Effect Level (NOAEL) and Lowest Observed Adverse Effect Level (LOAEL) for Drugs.
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    Chapter 10 In Silico Models for Acute Systemic Toxicity.
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    Chapter 11 In Silico Models for Hepatotoxicity.
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    Chapter 12 In Silico Models for Ecotoxicity of Pharmaceuticals.
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    Chapter 13 Use of Read-Across Tools.
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    Chapter 14 Adverse Outcome Pathways as Tools to Assess Drug-Induced Toxicity.
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    Chapter 15 A Systems Biology Approach for Identifying Hepatotoxicant Groups Based on Similarity in Mechanisms of Action and Chemical Structure.
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    Chapter 16 In Silico Study of In Vitro GPCR Assays by QSAR Modeling.
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    Chapter 17 Taking Advantage of Databases.
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    Chapter 18 QSAR Models at the US FDA/NCTR.
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    Chapter 19 A Round Trip from Medicinal Chemistry to Predictive Toxicology.
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    Chapter 20 The Use of In Silico Models Within a Large Pharmaceutical Company.
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    Chapter 21 The Consultancy Activity on In Silico Models for Genotoxic Prediction of Pharmaceutical Impurities.
Attention for Chapter 20: The Use of In Silico Models Within a Large Pharmaceutical Company.
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Citations

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Chapter title
The Use of In Silico Models Within a Large Pharmaceutical Company.
Chapter number 20
Book title
In Silico Methods for Predicting Drug Toxicity
Published in
Methods in molecular biology, January 2016
DOI 10.1007/978-1-4939-3609-0_20
Pubmed ID
Book ISBNs
978-1-4939-3607-6, 978-1-4939-3609-0
Authors

Alessandro Brigo, Wolfgang Muster

Editors

Emilio Benfenati

Abstract

The present contribution describes how in silico models are applied at different stages of the drug discovery process in the pharmaceutical industry. A thorough description of the most relevant computational methods and tools is given along with an in-depth evaluation of their performance in the context of potential genotoxic impurities assessment.The challenges of predicting the outcome of highly complex studies are discussed followed by considerations on how novel ways to manage, store, share and analyze data may advance knowledge and facilitate modeling efforts.

Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 6 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Bulgaria 1 17%
Unknown 5 83%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 2 33%
Researcher 2 33%
Student > Master 1 17%
Unknown 1 17%
Readers by discipline Count As %
Chemistry 2 33%
Pharmacology, Toxicology and Pharmaceutical Science 1 17%
Computer Science 1 17%
Mathematics 1 17%
Unknown 1 17%