Search Results - "YANG, Chihae"
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New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling
Published in Journal of chemical information and modeling (23-03-2015)“…Chemotypes are a new approach for representing molecules, chemical substructures and patterns, reaction rules, and reactions. Chemotypes are capable of…”
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Quantitative structure − skin permeability relationships
Published in Toxicology (Amsterdam) (15-07-2017)“…Abstract This paper reviews in silico models currently available for the prediction of skin permeability. A comprehensive discussion on the currently available…”
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Dempster-Shafer theory for combining in silico evidence and estimating uncertainty in chemical risk assessment
Published in Computational toxicology (01-05-2018)“…In safety and risk assessment, various sources of evidence can be used to predict whether a given chemical compound may pose a risk for a particular type of…”
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Editorial: Advances and Refinements in the Development and Application of Threshold of Toxicological Concern
Published in Frontiers in toxicology (28-04-2022)Get full text
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Threshold of Toxicological Concern-An Update for Non-Genotoxic Carcinogens
Published in Frontiers in toxicology (24-06-2021)“…The Threshold of Toxicological Concern (TTC) concept can be applied to organic compounds with the known chemical structure to derive a threshold for exposure,…”
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The role of a molecular informatics platform to support next generation risk assessment
Published in Computational toxicology (01-05-2023)“…•Chemoinformatics is used widely in the safety assessment of cosmetic ingredients.•A chemoinformatics platform dedicated to cosmetics ingredients has been…”
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Combined Use of MC4PC, MDL-QSAR, BioEpisteme, Leadscope PDM, and Derek for Windows Software to Achieve High-Performance, High-Confidence, Mode of Action-Based Predictions of Chemical Carcinogenesis in Rodents
Published in Toxicology mechanisms and methods (01-01-2008)“…ABSTRACT This report describes a coordinated use of four quantitative structure-activity relationship (QSAR) programs and an expert knowledge base system to…”
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Building Predictive Models for Protein Tyrosine Phosphatase 1B Inhibitors Based on Discriminating Structural Features by Reassembling Medicinal Chemistry Building Blocks
Published in Journal of medicinal chemistry (18-11-2004)“…A new approach to predicting the biological activity of small molecule pharmaceutics is demonstrated. Structural features of medicinal chemistry building…”
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Finding Discriminating Structural Features by Reassembling Common Building Blocks
Published in Journal of medicinal chemistry (23-10-2003)“…We present a new method for constructing discriminating substructures by reassembling common medicinal chemistry building blocks. The algorithm can be…”
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Confocal Microscopy Analysis of Supercritical Fluid Impregnation of Polypropylene
Published in Industrial & engineering chemistry research (03-04-2002)“…The impregnation of a fluorescent probe [4-(hexadecylamino)-7-nitrobenz-2-oxa-1,3-diazole or NBD] into polypropylene from supercritical carbon dioxide is…”
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ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
Published in Chemical research in toxicology (15-08-2016)“…The U.S. Environmental Protection Agency’s (EPA) ToxCast program is testing a large library of Agency-relevant chemicals using in vitro high-throughput…”
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A new paradigm in threshold of toxicological concern based on chemoinformatics analysis of a highly curated database enriched with antimicrobials
Published in Food and chemical toxicology (01-09-2020)“…A new database of antimicrobial-enriched chemicals for the Threshold of Toxicological Concern (TTC) approach has been compiled, comprising 1357 chemicals with…”
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The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology
Published in Chemical research in toxicology (15-02-2021)“…Since 2009, the Tox21 project has screened ∼8500 chemicals in more than 70 high-throughput assays, generating upward of 100 million data points, with all data…”
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A New CSRML Structure-Based Fingerprint Method for Profiling and Categorizing Per- and Polyfluoroalkyl Substances (PFAS)
Published in Chemical research in toxicology (20-03-2023)“…The term PFAS encompasses diverse per- and polyfluorinated alkyl (and increasingly aromatic) chemicals spanning industrial processes, commercial uses,…”
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High Throughput Read-Across for Screening a Large Inventory of Related Structures by Balancing Artificial Intelligence/Machine Learning and Human Knowledge
Published in Chemical research in toxicology (17-07-2023)“…Read-across is an in silico method applied in chemical risk assessment for data-poor chemicals. The read-across outcomes for repeated-dose toxicity end points…”
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Thresholds of Toxicological Concern for cosmetics-related substances: New database, thresholds, and enrichment of chemical space
Published in Food and chemical toxicology (01-11-2017)“…A new dataset of cosmetics-related chemicals for the Threshold of Toxicological Concern (TTC) approach has been compiled, comprising 552 chemicals with 219,…”
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Safer chemicals using less animals: kick-off of the European ONTOX project
Published in Toxicology (Amsterdam) (30-06-2021)“…The 3Rs concept, calling for replacement, reduction and refinement of animal experimentation, is receiving increasing attention around the world, and has found…”
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Comparison of methods for sequential screening of large compound sets
Published in Combinatorial chemistry & high throughput screening (01-02-2006)“…Sequential screening is an iterative procedure that can greatly increase hit rates over random screening or non-iterative procedures. We studied the effects of…”
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Do Similar Structures Have Similar No Observed Adverse Effect Level (NOAEL) Values? Exploring Chemoinformatics Approaches for Estimating NOAEL Bounds and Uncertainties
Published in Chemical research in toxicology (15-02-2021)“…Determination of the no observed adverse effect level (NOAEL) of a substance is an important step in safety and regulatory assessments. Application of…”
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