Advances in Computational Toxicology

Methodologies and Applications in Regulatory Science

  • Huixiao Hong

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

Table of contents

  1. Front Matter
    Pages i-xvii
  2. Rebecca Kusko, Huixiao Hong
    Pages 1-11
  3. Methods in Computational Toxicology

    1. Front Matter
      Pages 13-13
    2. Richard Williams, Martyn Chilton, Donna Macmillan, Alex Cayley, Lilia Fisk, Mukesh Patel
      Pages 37-55
    3. Suleiman A. Khan, Tero Aittokallio, Andreas Scherer, Roland Grafström, Pekka Kohonen
      Pages 57-74
    4. Ping Gong, Sundar Thangapandian, Yan Li, Gabriel Idakwo, Joseph Luttrell IV, Minjun Chen et al.
      Pages 99-118
    5. Gabriel Idakwo, Joseph Luttrell IV, Minjun Chen, Huixiao Hong, Ping Gong, Chaoyang Zhang
      Pages 119-139
    6. Daniel L. Svoboda, Trey Saddler, Scott S. Auerbach
      Pages 141-157
    7. Zhichao Liu, Brian Delavan, Liyuan Zhu, Ruth Robert, Weida Tong
      Pages 159-180
    8. Sugunadevi Sakkiah, Rebecca Kusko, Weida Tong, Huixiao Hong
      Pages 181-212
  4. Applications in Regulatory Science

    1. Front Matter
      Pages 213-213
    2. Thierry Hanser, Chris Barber, Sébastien Guesné, Jean François Marchaland, Stéphane Werner
      Pages 215-232
    3. Patra Volarath, Yu (Janet) Zang, Shruti V. Kabadi
      Pages 233-257
    4. Minjun Chen, Jieqiang Zhu, Kristin Ashby, Leihong Wu, Zhichao Liu, Ping Gong et al.
      Pages 259-278
    5. Ruili Huang
      Pages 279-297
    6. Emilio Benfenati, Alessandra Roncaglioni, Anna Lombardo, Alberto Manganaro
      Pages 365-381
    7. Barry Hardy, Daniel Bachler, Joh Dokler, Thomas Exner, Connor Hardy, Weida Tong et al.
      Pages 383-403
  5. Back Matter
    Pages 405-412

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.


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

  • Huixiao Hong
    • 1
  1. 1.National Center for Toxicological ResearchUS Food and Drug AdministrationJeffersonUSA

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