Skip to main content
  • Book
  • © 2019

Advances in Computational Toxicology

Methodologies and Applications in Regulatory Science

Editors:

  • Offers a comprehensive review of the methodologies that are currently used in computational toxicology

  • Illustrates practical applications of computational toxicology in regulatory science

  • Introduces emerging methods in computational toxicology, such as deep learning

Part of the book series: Challenges and Advances in Computational Chemistry and Physics (COCH, volume 30)

Buying options

eBook USD 149.00
Price excludes VAT (USA)
  • ISBN: 978-3-030-16443-0
  • Instant PDF download
  • Readable on all devices
  • Own it forever
  • Exclusive offer for individuals only
  • Tax calculation will be finalised during checkout
Softcover Book USD 199.99
Price excludes VAT (USA)
Hardcover Book USD 199.99
Price excludes VAT (USA)

This is a preview of subscription content, access via your institution.

Table of contents (19 chapters)

  1. Front Matter

    Pages i-xvii
  2. Computational Toxicology Promotes Regulatory Science

    • Rebecca Kusko, Huixiao Hong
    Pages 1-11
  3. Methods in Computational Toxicology

    1. Front Matter

      Pages 13-13
    2. Modelling Simple Toxicity Endpoints: Alerts, (Q)SARs and Beyond

      • Richard Williams, Martyn Chilton, Donna Macmillan, Alex Cayley, Lilia Fisk, Mukesh Patel
      Pages 37-55
    3. Matrix and Tensor Factorization Methods for Toxicogenomic Modeling and Prediction

      • Suleiman A. Khan, Tero Aittokallio, Andreas Scherer, Roland Grafström, Pekka Kohonen
      Pages 57-74
    4. Mode-of-Action-Guided, Molecular Modeling-Based Toxicity Prediction: A Novel Approach for In Silico Predictive Toxicology

      • Ping Gong, Sundar Thangapandian, Yan Li, Gabriel Idakwo, Joseph Luttrell IV, Minjun Chen et al.
      Pages 99-118
    5. A Review of Feature Reduction Methods for QSAR-Based Toxicity Prediction

      • Gabriel Idakwo, Joseph Luttrell IV, Minjun Chen, Huixiao Hong, Ping Gong, Chaoyang Zhang
      Pages 119-139
    6. An Overview of National Toxicology Program’s Toxicogenomic Applications: DrugMatrix and ToxFX

      • Daniel L. Svoboda, Trey Saddler, Scott S. Auerbach
      Pages 141-157
    7. A Pair Ranking (PRank) Method for Assessing Assay Transferability Among the Toxicogenomics Testing Systems

      • Zhichao Liu, Brian Delavan, Liyuan Zhu, Ruth Robert, Weida Tong
      Pages 159-180
    8. Applications of Molecular Dynamics Simulations in Computational Toxicology

      • Sugunadevi Sakkiah, Rebecca Kusko, Weida Tong, Huixiao Hong
      Pages 181-212
  4. Applications in Regulatory Science

    1. Front Matter

      Pages 213-213
    2. Applicability Domain: Towards a More Formal Framework to Express the Applicability of a Model and the Confidence in Individual Predictions

      • Thierry Hanser, Chris Barber, Sébastien Guesné, Jean François Marchaland, Stéphane Werner
      Pages 215-232
    3. Application of Computational Methods for the Safety Assessment of Food Ingredients

      • Patra Volarath, Yu (Janet) Zang, Shruti V. Kabadi
      Pages 233-257
    4. Predicting the Risks of Drug-Induced Liver Injury in Humans Utilizing Computational Modeling

      • Minjun Chen, Jieqiang Zhu, Kristin Ashby, Leihong Wu, Zhichao Liu, Ping Gong et al.
      Pages 259-278
    5. Predictive Modeling of Tox21 Data

      • Ruili Huang
      Pages 279-297

About this book

This book provides a comprehensive review of both traditional and cutting-edge methodologies that are currently used in computational toxicology and specifically features its application in regulatory decision making. The authors from various government agencies such as FDA, NCATS and NIEHS industry, and academic institutes share their real-world experience and discuss most current practices in computational toxicology and potential applications in regulatory science. Among the topics covered are molecular modeling and molecular dynamics simulations, machine learning methods for toxicity analysis, network-based approaches for the assessment of drug toxicity and toxicogenomic analyses. Offering a valuable reference guide to computational toxicology and potential applications in regulatory science, this book will appeal to chemists, toxicologists, drug discovery and development researchers as well as to regulatory scientists, government reviewers and graduate students interested in this field.

Keywords

  • Computational Toxicology
  • Regulatory Science Toxicology
  • Machine Learning Toxicology
  • In Silico Toxicology
  • Deep Learning for Toxicity Prediction
  • Deep Learning Toxicology
  • Toxicity Prediction
  • Toxicity Modeling
  • Toxicity Analysis
  • Toxicology Simulations
  • Database Toxicology
  • Toxicogenomics
  • Endocrine Disruptors
  • Mixture Toxicity
  • Regulatory Science

Editors and Affiliations

  • National Center for Toxicological Research, US Food and Drug Administration, Jefferson, USA

    Huixiao Hong

About the editor

Dr. Huixiao Hong is the Chief of Bioinformatics Branch at the Division of Bioinformatics and Biostatistics, National Center for Toxicological Research (NCTR), FDA, Arkansas, USA and an Adjunct Professor at the University of Arkansas at Little Rock. He received his Ph.D. in computational chemistry from Nanjing University. Before he joined NCTR in 2007, Dr. Hong worked as the Manager of Bioinformatics Division at ICF International, as a senior computational scientist in ROW Science and held a research scientist position at Sumitomo Chemical Company, Japan. He was also a visiting scientist at National Cancer Institute at National Institutes of Health (NIH), USA and at Maxwell Institute in Leeds University, UK. Dr. Hong was an Associated Professor at Nanjing University in China. His research interests span the areas of chemoinformatics, computational chemistry, next-generation sequencing data analysis, genome-wide association studies, proteomics, and systems biology. Dr. Huixiao Hong has published more than 180 scientific manuscripts and received many awards during his career.

Bibliographic Information

Buying options

eBook USD 149.00
Price excludes VAT (USA)
  • ISBN: 978-3-030-16443-0
  • Instant PDF download
  • Readable on all devices
  • Own it forever
  • Exclusive offer for individuals only
  • Tax calculation will be finalised during checkout
Softcover Book USD 199.99
Price excludes VAT (USA)
Hardcover Book USD 199.99
Price excludes VAT (USA)