Resources
Technical notes, methodological reports and scientific resources related to predictive toxicology, computational modeling and human-relevant experimental approaches.
2026
A 2026 multi-company benchmark of OpenFE exposes the gap between public relative binding free-energy datasets and blinded industrial chemistry. We examine the numerical results, failure modes, emerging force-field and absolute-free-energy approaches, and practical standards for reliable molecular modelling.
2026
The 2026 OECD guideline introduces a functional CYP induction assay using differentiated human hepatic cells, supported by new validation evidence and explicit limitations.
2026
MTT is widely used to estimate cell viability, but formazan formation is not a direct cell count. Experimental evidence shows how metabolism, antioxidants, nanoparticles and assay conditions can alter the signal independently of cell survival.
2026
The 2026 OECD TG 497 extends defined approaches for skin sensitisation beyond hazard and potency categories by incorporating quantitative point-of-departure approaches. This brief reviews SARA-ICE, the regression-based DA, their evidence base, limitations and implications for non-animal risk assessment.
2026
Modern ADMET models can perform well on retrospective benchmarks yet fail when medicinal chemistry moves into new chemical space. Recent work on out-of-distribution validation, quantum-mechanical descriptors, uncertainty calibration and molecular language models suggests a more useful standard: characterize where a model works, where it extrapolates and how much confidence a decision should place in its output.
2026
ICH M15 turns model-informed drug development into a harmonised evidence framework. For PBPK, the practical consequence is clear: biological plausibility, context of use, model evaluation, uncertainty and documentation matter as much as the simulation itself.
2026
Human 3D liver models can reveal toxicities that simplified systems miss, but regulatory utility depends on context of use, reproducibility, technical characterization and a credible link between model output and the decision being made.
2026
A practical view of how OECD validation principles and ICH M7 shape the use of QSAR models as defensible regulatory evidence, with emphasis on applicability domain, complementary methodologies and evidence integration.