Frontiers in Toxicology | Computational Toxicology and Informatics

Original Research

Accepted on 10 Jul 2025

A Deep-Learning Approach to Predict Reproductive Toxicity of Chemicals Using Communicative Message Passing Neural Network

in Computational Toxicology and Informatics

Owen He
Daoxing Chen
Yimei Li

Frontiers in Toxicology

doi 10.3389/ftox.2025.1640612

Brief Research Report

Published on 07 Jul 2025

Unlocking liver physiology: comprehensive pathway maps for mechanistic understanding

in Computational Toxicology and Informatics

Luiz Ladeira
Anouk Verhoeven
Jonas van Ertvelde
Jian Jiang
Alessio Gamba
Julen Sanz-Serrano
Tamara Vanhaecke
Harm J. Heusinkveld
Ramiro Jover
Mathieu Vinken

Frontiers in Toxicology

doi 10.3389/ftox.2025.1619651

524 views

Original Research

Published on 15 May 2025

Quantitative adverse outcome pathway modeling for cigarette smoke-inducible airway mucus hypersecretion. Part 2: Bayesian network modeling for probabilistic risk estimation

in Computational Toxicology and Informatics

Shigeaki Ito
Sakuya Ichikawa
Risa Matsumoto
Shugo Muratani
Keigo Sano
Akina Mori
Kazuo Erami

Frontiers in Toxicology

doi 10.3389/ftox.2025.1564864

903 views

Brief Research Report

Published on 22 Apr 2025

Elucidating the mechanistic relationships between peroxisome proliferator–activated receptors and hepatic fibrosis using the ROBOKOP knowledge graph

in Computational Toxicology and Informatics

Karamarie Fecho
Nyssa Tucker
Jon-Michael Beasley
Scott S. Auerbach
Chris Bizon
Alexander Tropsha

Frontiers in Toxicology

doi 10.3389/ftox.2025.1549268

1,109 views

Original Research

Published on 17 Apr 2025

Developing a predictive model for blood-brain-barrier permeability to explore relevance of in vitro neurotoxicity data for in vivo risk assessment

in Computational Toxicology and Informatics

Siena E. Illa
Yumei Feng Earley
Li Li
Dingsheng Li

Frontiers in Toxicology

doi 10.3389/ftox.2025.1535112

1,551 views

Original Research

Published on 19 Feb 2025

Comparing computational times for simulations when using PBPK model template and stand-alone implementations of PBPK models

in Computational Toxicology and Informatics

Amanda S. Bernstein
Paul M. Schlosser
Dustin F. Kapraun

Frontiers in Toxicology

doi 10.3389/ftox.2025.1518769

1,086 views

Original Research

Published on 12 Feb 2025

TAME 2.0: expanding and improving online data science training for environmental health research

in Computational Toxicology and Informatics

Alexis Payton
Elise Hickman
Jessie Chappel
Kyle Roell
Lauren E. Koval
Lauren A. Eaves
Chloe K. Chou
Allison Spring
Sarah L. Miller
Oyemwenosa N. Avenbuan

Frontiers in Toxicology

doi 10.3389/ftox.2025.1535098

2,373 views

Review

Published on 08 Jan 2025

Validation framework for in vivo digital measures

in Computational Toxicology and Informatics

Szczepan W. Baran
Susan E. Bolin
Stefano Gaburro
Marcel M. van Gaalen
Megan R. LaFollette
Chang-Ning Liu
Sean Maguire
Lucas P. J. J. Noldus
Natalie Bratcher-Petersen
Brian R. Berridge

Frontiers in Toxicology

doi 10.3389/ftox.2024.1484895

2,137 views
1 citation

Original Research

Published on 24 Dec 2024

An Adverse Outcome Pathway for food nanomaterial-induced intestinal barrier disruption

in Computational Toxicology and Informatics

Deborah Stanco
Dorelia Lipsa
Alessia Bogni
Susanne Bremer-Hoffmann
Laure-Alix Clerbaux

Frontiers in Toxicology

doi 10.3389/ftox.2024.1474397

1,487 views
1 citation

Original Research

Published on 17 Oct 2024

A new approach methodology to identify tumorigenic chemicals using short-term exposures and transcript profiling

in Computational Toxicology and Informatics

Victoria Ledbetter
Scott Auerbach
Logan J. Everett
Beena Vallanat
Anna Lowit
Gregory Akerman
William Gwinn
Leah C. Wehmas
Michael F. Hughes
Michael Devito

Frontiers in Toxicology

doi 10.3389/ftox.2024.1422325

1,651 views
1 citation

Original Research

Published on 01 Oct 2024

Workflow for predictive risk assessments of UVCBs: cheminformatics library design, QSAR, and read-across approaches applied to complex mixtures of metal naphthenates

in Computational Toxicology and Informatics

A. J. Prussia
C. Welsh
T. S. Somers
P. Ruiz

Frontiers in Toxicology

doi 10.3389/ftox.2024.1452838

1,443 views

Technology and Code

Published on 22 Jul 2024

Transforming environmental health datasets from the comparative toxicogenomics database into chord diagrams to visualize molecular mechanisms

in Computational Toxicology and Informatics

Brent Wyatt
Allan Peter Davis
Thomas C. Wiegers
Jolene Wiegers
Sakib Abrar
Daniela Sciaky
Fern Barkalow
Melissa Strong
Carolyn J. Mattingly

Frontiers in Toxicology

doi 10.3389/ftox.2024.1437884

2,058 views
3 citations

Methods

Published on 15 Jul 2024

sendigR: an R package to leverage the value of CDISC SEND datasets for cross-study analysis

in Computational Toxicology and Informatics

K. Snyder
C. M. Sabbir Ahmed
Md Yousuf Ali
S. Butler
Michael DeNieu
W. Houser
B. Paisley
M. Rosentreter
W. Wang
B. Larsen

Frontiers in Toxicology

doi 10.3389/ftox.2024.1392686

2,447 views
1 citation

Editorial

Published on 02 Jul 2024

Editorial: Next generation chemical risk assessment: integration of advances in toxicology, biology and computation

in Computational Toxicology and Informatics

Kan Shao
Chao Ji
Bernard Gadagbui

Frontiers in Toxicology

doi 10.3389/ftox.2024.1440229

2,437 views

Original Research

Published on 10 May 2024

The application of natural language processing for the extraction of mechanistic information in toxicology

in Computational Toxicology and Informatics

Marie Corradi
Thomas Luechtefeld
Alyanne M. de Haan
Raymond Pieters
Jonathan H. Freedman
Tamara Vanhaecke
Mathieu Vinken
Marc Teunis

Frontiers in Toxicology

doi 10.3389/ftox.2024.1393662

11,698 views
4 citations

Original Research

Published on 17 Apr 2024

Chemistry domain of applicability evaluation against existing estrogen receptor high-throughput assay-based activity models

in Computational Toxicology and Informatics

Mark D. Nelms
Todor Antonijevic
Caroline Ring
Danni L. Harris
Ronnie Joe Bever
Scott G. Lynn
David Williams
Grace Chappell
Rebecca Boyles
Susan Borghoff

Frontiers in Toxicology

doi 10.3389/ftox.2024.1346767

1,616 views
2 citations