Over the last couple of weeks, we have received news that four papers, submitted earlier this year to the Journal of Computational Toxicology, have been accepted for publication.

  1. Developing Structure-Activity Relationships for N-Nitrosamine Activity1

This paper outlines N-Nitrosamine carcinogenic potency ranges and describes specific structural features that have clear effects on these ranges. It highlights how N-nitrosamine structure-activity relationships require the investigation of metabolism, DNA binding and DNA repair. Such analysis, based on the presence or absence of structural features, can support read-across for novel N-nitrosamines.

2. In silico approaches in organ toxicity hazard assessment: current status and future needs in predicting liver toxicity2

This paper summarizes the biological mechanisms and processes underlying liver toxicity and describes specific experimental approaches to support the prediction of hepatotoxicity. It discusses the role of in silico approaches and highlights challenges to the adoption of these methods. A proposed framework for the integration of in silico and experimental information is presented.

3. In silico approaches in organ toxicity hazard assessment: current status and future needs for predicting heart, kidney and lung toxicities3

An overview of the key characteristics/mechanisms of heart, lung and kidney toxicity is presented, along with an assessment of how computational methods can be used to understand chemicals that could induce organ toxicity. Obstacles to the development of computational methods predictive of target organ toxicity are discussed.

4. In silico approaches in carcinogenicity hazard assessment: current status and future needs4

The paper summarizes the 10 key characteristics (KCs) of carcinogens and assesses how current in silico methods address each of these KCs. The paper indicates where experimental methods need to be implemented and databases generated. The paper also highlights interactions among the KCs with the different stages of carcinogenesis.

Three of these publications2-4 will appear in a special issue of the journal on the in silico toxicology protocol initiative.

We would like to thank all co-authors for their contribution to these manuscripts.

If you would like to discuss the findings in these manuscripts, please contact me (Glenn Myatt, glenn.myatt@instem.com)

References

1. Arianna Bassan, Vinicius M. Alves, Alexander Amberg, Lennart T. Anger, Scott Auerbach, Lisa Beilke, Andreas Bender, Mark T.D. Cronin, Kevin P. Cross, Jui-Hua Hsieh, Nigel Greene, Raymond Kemper, Marlene T. Kim, Moiz Mumtaz, Tobias Noeske, Manuela Pavan, Julia Pletz, Daniel P. Russo, Yogesh Sabnis, Markus Schaefer, David T. Szabo, Jean-Pierre Valentin, Joerg Wichard, Dominic Williams, David Woolley, Craig Zwickl, Glenn J. Myatt (2021), In silico approaches in organ toxicity hazard assessment: current status and future needs in predicting liver toxicity, Computational Toxicology, 100187. https://doi.org/10.1016/j.comtox.2021.100187

2. Arianna Bassana, Vinicius M. Alves, Alexander Amberg, Lennart T. Anger, Lisa Beilke, Andreas Bender, Autumn Bernal, Mark T.D. Cronin, Jui-Hua Hsieh, Candice Johnson, Raymond Kemper, Moiz Mumtaz, Louise Neilson, Manuela Pavan, Amy Pointon, Julia Pletz, Patricia Ruiz, Daniel P. Russo, Yogesh Sabnis, Reena Sandhu, Markus Schaefer, Lidiya Stavitskaya, David T. Szabo, Jean-Pierre Valentin, David Woolley, Craig Zwickl, Glenn J. Myatt, (2021), In silico approaches in organ toxicity hazard assessment: current status and future needs for predicting heart, kidney and lung toxicities, Computational Toxicology, 100188. https://doi.org/10.1016/j.comtox.2021.100188

3. Kevin P. Cross, David J. Ponting (2021) Developing Structure-Activity Relationships for N-Nitrosamine Activity, Computational Toxicology, 100186. https://doi.org/10.1016/j.comtox.2021.100186

4. Raymond R. Tice, Arianna Bassan, Alexander Amberg, Lennart T. Anger, Marc A. Beal, Phillip Bellion, Romualdo Benigni, Jeffrey Birmingham, Alessandro Brigo, Frank Bringezu, Lidia Ceriani, Ian Crooks, Kevin Cross, Rosalie Elespuru, David M. Faulkner, Marie C. Fortin, Paul Fowler, Markus Frericks, Helga H.J. Gerets, Gloria D. Jahnke, David R. Jones, Naomi L. Kruhlak, Elena Lo Piparo, Juan Lopez-Belmonte, Amarjit Luniwal, Alice Luu, Federica Madia, Serena Manganelli, Balasubramanian Manickam, Jordi Mestres, Amy L. Mihalchik-Burhansa, Louise Neilson, Arun Pandiri, Manuela Pavan, Cynthia V. Rider, John P. Rooney, Alejandra Trejo-Martin, Karen H. Watanabe-Sailor, Angela T. White, David Woolley, Glenn J. Myatt (2021), In Silico Approaches In Carcinogenicity Hazard Assessment: Current Status and Future Needs, Computational Toxicology, in press

Published by Glenn Myatt

Glenn J. Myatt is the co-founder and currently head of Leadscope (An Instem company) with over 25 years’ experience in computational chemistry/toxicology. He holds a Bachelor of Science degree in Computing from Oxford Brookes University, a Master of Science degree in Artificial Intelligence from Heriot-Watt University and a Ph.D. in Chemoinformatics from the University of Leeds. He has published 27 papers, 6 book chapters and three books.