Computational Strategies in Toxicology
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: 30 June 2026 | Viewed by 236
Special Issue Editors
Interests: bioinformatics; computational toxicology, genomics; molecular docking; molecular dynamics simulation; systems biology; health risk assessment
Special Issues, Collections and Topics in MDPI journals
2. Federal Institute for Risk Assessment (BfR), 10589 Berlin, Germany
Interests: system toxicology; biostatistics; big data and data analytics; exposure science; human biomonitoring; epidemiology; environmental and human-health risk assessment; internal dosimetry modeling (PBPK); climate change linked risk assessment
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Advances in bioinformatics and AI are reshaping toxicology. This Special Issue focuses on computational approaches such as protein structure prediction, molecular docking, molecular dynamics, QSAR, and machine learning to understand how environmental pollutants (pharmaceuticals, personal care products, pesticides, microplastics, endocrine disruptors, etc.) interact with biological targets. Even at trace concentrations, these contaminants can disrupt endocrine, neural, and other critical pathways. We welcome studies that integrate computational pipelines to decode mechanisms of toxicity. This work supports predictive risk assessment and helps determine which chemicals pose the greatest threat to human health.
Topics of interest include pollutant occurrence and detection, modeling of cytotoxic and genotoxic effects, in silico screening of toxicant–target interactions, QSAR/ML models, and strategies to mitigate toxicity or design safer chemicals. Contributions employing omics-based approaches to characterize molecular responses to pollutants and identify biomarkers of exposure or effect are also strongly encouraged. Such approaches can provide mechanistic insights into toxicant action and support the identification of molecular pathways involved in toxicity. We also encourage the use of physiologically based pharmacokinetic (PBPK) models and Adverse Outcome Pathway (AOP) frameworks to link molecular interactions with exposure scenarios and health outcomes. Both original research and comprehensive reviews are welcome. By bridging computational biology, toxicology, and pharmacology, this Special Issue will highlight new safety evaluation and risk assessment methods, as well as new approach methodologies (NAMs).
Dr. Rajesh Kumar Pathak
Dr. Vikas Kumar
Guest Editors
Manuscript Submission Information
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Keywords
- emerging pollutants
- environment
- molecular docking
- molecular dynamics simulations
- QSAR
- Omics
- PBPK model
- predictive toxicology
- risk assessment
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