Specifications
book-author | Rudy J. Richardson, Dale E. Johnson, Noffisat Oki, David Faulkner, Carlos A. Rodriguez, Eugene V Radchenko |
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publisher | Royal Society of Chemistry; 1st edition |
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file-type | PDF |
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pages | 349 pages |
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language | English |
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asin | B072MPTGMY |
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isbn10 | 1782623329 |
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isbn13 | 9781782623328 |
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Book Description
The network approaches of systems pharmacology and toxicology serve as early predictors of the most relevant screening approach to pursue both in drug discovery and development and ecotoxicological assessments. In Computational Systems Pharmacology and Toxicology (PDF); computational approaches have the potential to improve toxicological experimental design; reduce the number of animals used in experimentation and also enable more rapid drug efficacy and safety testing. Rapid advances in availability of computing technology hold tremendous promise for advancing applied and basic science and increasing the efficiency of risk assessment.
This PDF ebook provides an understanding of the basic principles of computational toxicology and the current methods of predictive toxicology using chemical structures; toxicity-related databases; in silico chemical-protein docking; and biological pathway tools. The ebook begins with an introduction to systems pharmacology and toxicology and computational tools followed by a section exploring modelling adverse outcomes and events. The 2nd part of the ebook covers the discovery of protein targets and the characterisation of toxicant-protein interactions. Final chapters include case studies and additionally discuss interactions between phytochemicals and Western therapeutics.
This ebook will be useful for scientists involved in environmental research and risk assessment. It will be a valuable resource for postgraduate students and researchers wishing to learn about key methods used in studying biological targets both from a toxicity and pharmacological activity standpoint.
Table of contents
Table of contents :
Content: Cover
Computational Systems Pharmacology and Toxicology
Preface
Contents
Chapter 1 —
Systems Biology Approaches in Pharmacology and Toxicology
1.1 Introduction
1.2 Systems Toxicology
1.3 Chemical Toxicities
1.3.1 Single-Target Toxicity Concepts
1.3.2 Toxicological Profiling for Potential Adverse Reactions
1.3.3 Toxicological Concepts for Safer Chemical Design
1.3.4 Biomarkers
1.4 Environmental Toxicology
1.4.1 Adverse Outcome Pathway
1.4.2 Expanding Exposure Concepts
1.4.3 Exposome
1.5 Systems and Network Pharmacology
1.5.1 Secondary Pharmacology and Off-Target Effects 1.5.2 Prediction of Potential Adverse Effects1.6 Conclusions
References
Chapter 2 —
Databases Facilitating Systems Biology Approaches in Toxicology
2.1 Introduction
2.2 Categorized Lists of Databases for Systems Toxicology
2.2.1 TOXNET Databases (Including Those with Direct Links from TOXNET)
2.2.2 US EPA Chemical Toxicity Databases
2.2.3 National Toxicology Program Databases
2.2.4 Additional Toxicity Databases
2.2.5 Chemical-Gene-Protein Databases
2.2.6 Pathway-Network Databases
2.2.7 Chemistry, Structural Alert, and QSAR Databases and Tools
2.2.8 Drug and Drug Target Databases 2.3 Websites with Extensive Links to Databases and Tools2.4 Conclusions
References
Chapter 3 —
Tools for Green Molecular Design to Reduce Toxicological Risk
3.1 Introduction
3.2 Physiochemical, Genotoxicity, and Blood-Brain Barrier Passage Properties of Chemicals
3.3 Tools for Green Molecular Design
3.3.1 Expert Systems
3.3.2 Decision Trees
3.3.3 QSAR Tools
3.3.4 Representative Tools
3.3.4.1 ACD Percepta (www.acdlabs.com)
3.3.4.2 ADMET Predictor (www.simulations-plus.com)
3.3.4.3 Medchem Designer
3.3.4.4 Derek and Meteor Nexus from Lhasa Limited (www.lhasalimited.org) 3.3.4.5 Qikprop (www.schrodinger.com/QikProp)3.3.4.6 OECD QSAR Toolbox
3.3.4.7 Toxtree (http://toxtree.sourceforge.net/)
3.3.4.8 Chemaxon Suite (Marvin Sketch and Metabolizer) (www.chemaxon.com/)
3.3.4.9 Chemicalize (www.chemicalize.com)
3.3.4.10 AIM (Analog Identification Methodology) (http://www.epa.gov/tsca-screening-tools/analog-identification-methodology-aim-t…
3.3.4.11 Chemspider (www.chemspider.com)
3.3.4.12 Mobyle@RPBS (http://mobyle.rpbs.univ-paris-diderot.fr)
3.4 Case Study
3.5 The Design of Ideal Tools for Chemists
3.6 Conclusions
References Chapter 4 —
Linking Environmental Exposure to Toxicity†4.1 Introduction
4.2 The AOP Framework: An Organizing Principle for Toxicological Data
4.2.1 AOP Knowledge Management
4.2.2 Phases of AOP Development
4.2.3 Data Resources for AOP Development
4.3 Environmental Exposure and Pharmacokinetic Considerations for Adverse Outcome Development
4.4 The AEP Framework: An Organizing Principle for Exposure Data
4.4.1 Data resources for AEP development
4.5 AEP-AOP Integration for Linking Toxicity to Exposure: Applications of the AOP and AEP Frameworks for Risk Assessments and Che…
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