A special issue of the Journal of Computational Toxicology on the in silico toxicology protocol initiative1 is currently being finalized. Myself (Glenn Myatt), Kevin Cross and Candice Johnson from Instem were happy to support this effort as guest editors and many of the articles are already available on-line.

The in silico toxicology protocol initiative was established to create a clear framework and process for performing a computational toxicology assessment to ensure such assessments are performed in a consistent and repeatable manner based on the best science and best practices in the field. These protocols also help to defend the use of in silico models to colleagues, peers, and regulators. To date, publications detailing the protocol framework2 as well as two protocols to support genetic toxicology3 and skin sensitization4 have been published.

This special edition covers a series of new publications describing the projects goals and overriding framework, how confidence in any assessments can be systemically and transparently determined and reviews the current state of the science in the prediction of liver, heart, lung, and kidney toxicity as well as carcinogenicity and neurotoxicity. A paper also introduces a new visual and interactive platform to support a rapid execution and documentation aligned with the protocols.

There are currently seven publications in this edition covering:

  1. Increasing the acceptance of in silico toxicology through development of protocols and position papers
  2. Evaluating confidence in toxicity assessments based on experimental data and in silico predictions
  3. In silico approaches in organ toxicity hazard assessment: current status and future needs in predicting liver toxicity
  4. In silico approaches in organ toxicity hazard assessment: current status and future needs for predicting heart, kidney and lung toxicities
  5. In silico approaches in carcinogenicity hazard assessment: current status and future needs
  6. Current status and future needs for a neurotoxicity hazard assessment framework that integrates in silico approaches
  7. Implementation of in silico toxicology protocols within a visual and interactive hazard assessment platform

If you would like to discuss any of these publications or any upcoming collaborative working groups, please get in touch (Glenn Myatt; glenn.myatt@instem.com).


  1. https://www.sciencedirect.com/journal/computational-toxicology/special-issue/10ZD1MJ9982
  2. G.J. Myatt et al., In silico toxicology protocols, Regul. Toxicol. Pharmacol. 96 (2018) 1–17. https://doi.org/10.1016/j.yrtph.2018.04.014.
  3. C. Hasselgren et al., Genetic toxicology in silico protocol, Regul. Toxicol. Pharmacol. 107 (2019) 104403. https://doi.org/10.1016/j.yrtph.2019.104403.
  4. C. Johnson et al., Skin sensitization in silico protocol, Regul. Toxicol. Pharmacol. 116 (2020) 104688. https://doi.org/10.1016/j.yrtph.2020.104688.

Published by Glenn Myatt

Glenn J. Myatt is the co-founder of Leadscope and currently Senior Vice President, In Silico & Translational Science Solutions at Instem with over 30 years’ experience in computational chemistry/toxicology. He holds a Bachelor of Science degree in Computing, a Master of Science degree in Artificial Intelligence and a Ph.D. in Chemoinformatics. He has published 37 papers, 11 book chapters and three books.