The in silico toxicology project objective is to support the acceptance and implementation of in silico toxicology through working groups and publications covering: (1) protocols, (2) position papers, (3) case studies, (4) fit-for-purpose evaluations, and (5) structure-activity relationships.

As we look back at 2021, it’s been another great year of progress. So far this year, 8 papers from this effort and related initiatives have been accepted for publication, with many of these papers appearing in a special issue of the journal of Computational Toxicology.

  • Bassan A. et al., (2021), In silico approaches in organ toxicity hazard assessment: current status and future needs in predicting liver toxicity, Computational Toxicology, 20, 100187
  • Bassan A. et al., (2021), In silico approaches in organ toxicity hazard assessment: current status and future needs for predicting heart, kidney and lung toxicities, Computational Toxicology, 20, 100188
  • Bercu J. et al., (2021), A cross-industry collaboration to assess if acute oral toxicity (Q)SAR models are fit-for-purpose for GHS classification and labelling, Regulatory Toxicology and Pharmacology, Volume 120, March 2021, 104843
  • Cross K.P. and Ponting D.J., (2021), Developing Structure-Activity Relationships for N-Nitrosamine Activity, Computational Toxicology, 20, 100186
  • Johnson C. et al., (2021), Evaluating Confidence in Toxicity Assessments Based on Experimental Data and In Silico Predictions, Computational Toxicology, 100204
  • Myatt G.J. et al., (2021), Implementation of in silico toxicology protocols within a visual and interactive hazard assessment platform, Computational Toxicology, 100201
  • Myatt G.J. et al., (2021), Increasing the acceptance of in silico toxicology through development of protocols and position papers, Computational Toxicology
  • Tice R. et al., (2021), In silico approaches in carcinogenicity hazard assessment: current status and future needs, Computational Toxicology, 20, 100191

There are a number of on-going working group activities making progress in the areas of N-nitrosamine SAR potency, carcinogenicity, endocrine activity, biomolecule reactivity, acute toxicity, and neurotoxicity. And over the coming year, we are looking to establish a series of new working groups.

Thanks to everyone from over 70 different organizations who have participated in these working groups.

If you are interested in discussing the project in more detail, please send me an email (Glenn Myatt;

Wishing everyone a Happy Holiday! We’ll be back again in the New Year!

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.