Evaluation of QSAR models for tissue-specific predictive toxicology and risk assessment of military-relevant chemical exposures: A systematic review

2024-9-1

The OECD (Q)SAR Assessment Framework: A tool for increasing regulatory uptake of computational approaches

2024-9-1

A developmental and reproductive toxicity adverse outcome pathway network to support safety assessments

2024-8-8

Development of chemical categories for per- and polyfluoroalkyl substances (PFAS) and the proof-of-concept approach to the identification of potential candidates for tiered toxicological testing and human health assessment

2024-8-1

ToxEraser cosmetics: A new tool for substitution, towards safer cosmetic ingredients

2024-7-8

Simulation of electronic nicotine delivery systems (ENDS) aerosol dosimetry and nicotine pharmacokinetics

2024-7-3

vEXP: A virtual enhanced cross screen panel for off-target pharmacology alerts

2024-7-1

PBK models to predict internal and external dose levels following oral exposure of rats to imidacloprid and carbendazim

2024-6-28

Structuring expert review using AOPs: Enabling robust weight-of-evidence assessments for carcinogenicity under ICH S1B(R1)

2024-6-6

Cross-species molecular docking method to support predictions of species susceptibility to chemical effects

2024-6-1

MoS-TEC: A toxicogenomics database based on model selection for time-expression curves

2024-6-1

Identification of potential human targets of glyphosate using in silico target fishing

2024-6-1

AOPWIKI-EXPLORER: An interactive graph-based query engine leveraging large language models

2024-6-1

New QSTR models to evaluation of imidazolium- and pyridinium-contained ionic liquids toxicity

2024-6-1

Evaluation of Replicate Number and Sequencing Depth in Toxicology Dose-Response RNA-seq

2024-6-1

Assessment of abiotic reduction rates of organic compounds by interpretable structural factors and experimental conditions in anoxic water environments

2024-6-1

Pobody’s Nerfect: (Q)SAR works well for predicting bacterial mutagenicity of pesticides and their metabolites, but predictions for clastogenicity in vitro have room for improvement

2024-6-1

S-COPHY: A deep learning model for predicting the chemical class of compounds as cosmetics or pharmaceuticals based on single 3D molecular images

2024-6-1

Revealing an adverse outcome pathway network for reproductive toxicity induced by atrazine, via oxidative stress

2024-5-20

NNI nanoinformatics conference 2023: Movement toward a common infrastructure for federal nanoEHS data computational toxicology: Short communication

2024-5-16

In silico predictions of sub-chronic effects: Read-across using metabolic relationships between parents and transformation products

2024-5-9

New approach methods in chemicals safety decision-making – Are we on the brink of transformative policy-making and regulatory change?

2024-4-4

Simplified toxicity assessment in pharmaceutical and pesticide mixtures: Leveraging interpretable structural parameters

2024-4-1

A framework to support the application of the OECD guidance documents on (Q)SAR model validation and prediction assessment for regulatory decisions

2024-3-16

Using Read-Across to build Physiologically-Based Kinetic models: Part 2. Case studies for atenolol and flumioxazin

2024-3-1

Guided optimization of ToxPi model weights using a Semi-Automated approach

2024-3-1

A computational model of endogenous hydrogen peroxide metabolism in hepatocytes, featuring a critical role for GSH

2024-3-1

An overview of conceptual-DFT based insights into global chemical reactivity of volatile sulfur compounds (VSCs)

2024-3-1

Salivary therapeutic monitoring of methadone toxicity in neonates after transplacental transfer from parturient mothers treated with oral methadone guided by PBPK modeling

2024-3-1

A comparison of machine learning approaches for predicting hepatotoxicity potential using chemical structure and targeted transcriptomic data

2024-3-1

Utilizing integrated testing strategy (ITSv1) defined approach and read across to predict skin sensitization of cannabidiol

2024-3-1

Using read-across to build physiologically-based kinetic models: Part 1. Development of a KNIME workflow to assist analogue selection for PBK modelling

2024-3-1

Confidence score calculation for the carcinogenic potency categorization approach (CPCA) predictions for N-nitrosamines

2024-3-1

Computational discovery of potent Escherichia coli DNA gyrase inhibitor: Selective and safer novobiocin analogues

2024-2-13

A systematic analysis of read-across within REACH registration dossiers

2024-2-1

From model performance to decision support – The rise of computational toxicology in chemical safety assessments

2024-2-1

Developing and validating read-across workflows that enable decision making for toxicity and potency: Case studies with N-nitrosamines

2024-1-29

Confidence score calculation for the carcinogenic potency categorization approach (CPCA) predictions for N-nitrosamines

2023-12-29

An overview of conceptual-DFT based insights into global chemical reactivity of volatile sulfur compounds (VSCs)

2023-12-12

Salivary therapeutic monitoring of methadone toxicity in neonates after transplacental transfer from parturient mothers treated with oral methadone guided by PBPK modeling

2023-12-11

Guided optimization of ToxPi model weights using a Semi-Automated approach

2023-12-9

Using read-across to build physiologically-based kinetic models: Part 1. Development of a KNIME workflow to assist analogue selection for PBK modelling

2023-12-1

DFT study and docking of xanthone derivatives indicating their ability to inhibit aromatase, a crucial enzyme for the steroid biosynthesis pathway

2023-11-1

Classification of hepatotoxicity of compounds based on cytotoxicity assays is improved by additional interpretable summaries of high-dimensional gene expression data

2023-11-1

Structural characterization of permethrin-human hemoglobin binding using various molecular docking tools

2023-11-1

Toxicokinetic modeling of the transfer of polychlorinated biphenyls (PCBs) and polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) into milk of high-yielding cows during negative and positive energy balance

2023-11-1

Reproducibility of organ-level effects in repeat dose animal studies

2023-8-8

From modeling dose-response relationships to improved performance of decision-tree classifiers for predictive toxicology of nanomaterials

2023-8-1

New insights into binary mixture toxicology: 2. Effects of reactive oxygen species generated by some carboxylic diesters on marine and freshwater organisms (VIII)

2023-8-1

Potential inhibitors of extra-synaptic NMDAR/TRPM4 interaction: Screening, molecular docking, and structure-activity analysis

2023-8-1