Zeta-Potential Read-Across Model Utilizing Nanodescriptors Extracted via the NanoXtract Image Analysis Tool Available on the Enalos Nanoinformatics Cloud Platform.
Sign Up to like & getrecommendations! Published in 2020 at "Small"
DOI: 10.1002/smll.201906588
Abstract: Zeta potential is one of the most critical properties of nanomaterials (NMs) which provides an estimation of the surface charge, and therefore electrostatic stability in medium and, in practical terms, influences the NM's tendency to… read more here.
Keywords: image; zeta potential; tool; model ... See more keywords
Safety assessment of cosmetics by read across applied to metabolomics data of in vitro skin and liver models.
Sign Up to like & getrecommendations! Published in 2021 at "Archives of toxicology"
DOI: 10.1007/s00204-021-03136-7
Abstract: As a result of the cosmetics testing ban, safety evaluations of cosmetics ingredients must now be conducted using animal-free methods. A common approach is read across, which is mainly based on structural similarities but can… read more here.
Keywords: vitro skin; safety; toxicity; div665 ... See more keywords
A framework for grouping and read-across of nanomaterials- supporting innovation and risk assessment
Sign Up to like & getrecommendations! Published in 2020 at "Nano Today"
DOI: 10.1016/j.nantod.2020.100941
Abstract: Abstract According to some legislation grouping can streamline data gap filling for the hazard assessment of substances. The GRACIOUS Framework aims to facilitate the application of grouping of nanomaterials or nanoforms (NFs), in a regulatory… read more here.
Keywords: information; framework; risk assessment; innovation ... See more keywords
Exploring the Potential of ToxCast Data in Supporting Read-Across for Evaluation of Food Chemical Safety.
Sign Up to like & getrecommendations! Published in 2020 at "Chemical research in toxicology"
DOI: 10.1021/acs.chemrestox.0c00240
Abstract: The intention of this study was to determine the utility of high-throughput screening (HTS) data, as exemplified by ToxCast and Tox21, for application in toxicological read-across in food-relevant chemicals. Key questions were addressed on the… read more here.
Keywords: exploring potential; hts data; evaluation; chemical ... See more keywords
Quantifying Analogue Suitability for SAR-Based Read-Across Toxicological Assessment
Sign Up to like & getrecommendations! Published in 2023 at "Chemical Research in Toxicology"
DOI: 10.1021/acs.chemrestox.2c00311
Abstract: Structure activity relationship (SAR)-based read-across often is an integral part of toxicological safety assessment, and justification of the prediction presents the most challenging aspect of the approach. It has been established that structural consideration alone… read more here.
Keywords: read across; assessment; sar based; based read ... See more keywords
Toward Metabolic Similarity in Read-Across: A Case Study Using Graph Convolutional Networks to Predict Genotoxicity Outcomes from Simulated Metabolic Networks.
Sign Up to like & getrecommendations! Published in 2025 at "Chemical research in toxicology"
DOI: 10.1021/acs.chemrestox.5c00120
Abstract: Metabolic similarity is a key consideration in evaluating candidate source analogues for read-across (RAx), but approaches to systematically characterize metabolism for read-across prediction are still evolving. Metabolic similarity is multifaceted, considering the similarity of the… read more here.
Keywords: genotoxicity outcomes; metabolic similarity; metabolism; read across ... See more keywords
Automated Grouping of Nanomaterials and Read-Across Prediction of Their Adverse Effects Based on Mathematical Optimization
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c00199
Abstract: In this study, a computational workflow is presented for grouping engineered nanomaterials (ENMs) and for predicting their toxicity-related end points. A mixed integer-linear optimization program (MILP) problem is formulated, which automatically filters out the noisy… read more here.
Keywords: nanomaterials read; across prediction; optimization; read across ... See more keywords
toxFlow: A Web-Based Application for Read-Across Toxicity Prediction Using Omics and Physicochemical Data
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.7b00160
Abstract: We present toxFlow, a web application developed for enrichment analysis of omics data coupled with read-across toxicity prediction. A sequential analysis workflow is suggested where users can filter omics data using enrichment scores and incorporate… read more here.
Keywords: toxflow web; across toxicity; toxicity; read across ... See more keywords
The application of chemical similarity measures in an unconventional modeling framework c-RASAR along with dimensionality reduction techniques to a representative hepatotoxicity dataset
Sign Up to like & getrecommendations! Published in 2024 at "Scientific Reports"
DOI: 10.1038/s41598-024-71892-4
Abstract: With the exponential progress in the field of cheminformatics, the conventional modeling approaches have so far been to employ supervised and unsupervised machine learning (ML) and deep learning models, utilizing the standard molecular descriptors, which… read more here.
Keywords: rasar; modeling framework; model; read across ... See more keywords
What if the number of nanotoxicity data is too small for developing predictive Nano-QSAR models? An alternative read-across based approach for filling data gaps.
Sign Up to like & getrecommendations! Published in 2017 at "Nanoscale"
DOI: 10.1039/c7nr02211e
Abstract: Over the past decade, computational nanotoxicology, in particular Quantitative Structure-Activity Relationship models (Nano-QSAR) that help in assessing the biological effects of nanomaterials, have received much attention. In effect, a solid basis for uncovering the relationships… read more here.
Keywords: data small; number nanotoxicity; nano qsar; nanotoxicity data ... See more keywords
Molecular similarity in chemical informatics and predictive toxicity modeling: from quantitative read-across (q-RA) to quantitative read-across structure–activity relationship (q-RASAR) with the application of machine learning
Sign Up to like & getrecommendations! Published in 2024 at "Critical Reviews in Toxicology"
DOI: 10.1080/10408444.2024.2386260
Abstract: Abstract This article aims to provide a comprehensive critical, yet readable, review of general interest to the chemistry community on molecular similarity as applied to chemical informatics and predictive modeling with a special focus on… read more here.
Keywords: structure activity; molecular similarity; quantitative read; read across ... See more keywords