COMPUTATIONAL TOXICOLOGY: RISK ASSESSMENT FOR CHEMICALS

• Part I Computational Methods 1
1 AccessibleMachine Learning Approaches for Toxicology 3
2 Quantum Mechanics Approaches in Computational Toxicology 31
• Part II Applying Computers to Toxicology Assessment: Pharmaceutical, Industrial and Clinical 69
3 Computational Approaches for Predicting hERG Activity 71
4 Computational Toxicology for Traditional Chinese Medicine 93
5 PharmacophoreModels for Toxicology Prediction 121
6 Transporters in Hepatotoxicity 145
7 Cheminformatics in a Clinical Setting 175
• Part III Applying Computers to Toxicology Assessment: Environmental and Regulatory Perspectives 211
8 Computational Tools for ADMET Profiling 213
9 Computational Toxicology and Reach 245
10 Computational Approaches to Predicting Dermal Absorption of Complex Topical Mixtures 269
• Part IV New Technologies for Toxicology, Future Perspectives 291
11 Big Data in Computational Toxicology: Challenges and Opportunities 293
12 HLA-Mediated Adverse Drug Reactions: Challenges and Opportunities for Predictive Molecular Modeling 313
13 Open Science Data Repository for Toxicology 341
14 Developing Next Generation Tools for Computational Toxicology 363

A key resource for toxicologists across a broad spectrum of fields, this book offers a comprehensive analysis of molecular modelling approaches and strategies applied to risk assessment for pharmaceutical and environmental chemicals.

• Provides a perspective of what is currently achievable with computational toxicology and a view to future developments
• Helps readers overcome questions of data sources, curation, treatment, and how to model / interpret critical endpoints that support 21st century hazard assessment
• Assembles cutting-edge concepts and leading authors into a unique and powerful single-source reference
• Includes in-depth looks at QSAR models, physicochemical drug properties, structure-based drug targeting, chemical mixture assessments, and environmental modeling
• Features coverage about consumer product safety assessment and chemical defense along with chapters on open source toxicology and big data

Author
Sean Ekins, MSc, PhD, DSc has over 20 years of pharmaceutical and toxicology experience. He is the founder or co-founder of two companies and Adjunct Professor at three universities. He has been awarded 16 NIH grants as Principal Investigator. He has authored or co authored over 285 peer-reviewed papers and book chapters and edited five books with Wiley. His research is focused on collaborations to facilitate rare and neglected disease drug discovery.