Towards reproducible structure-based chemical categories for PFAS to inform and evaluate toxicity and toxicokinetic testing [0.03%]
基于结构的PFAS化学分类的可重复性以告知和评估毒理学和毒性动力学测试
Grace Patlewicz,Ann M Richard,Antony J Williams et al.
Grace Patlewicz et al.
Per- and Polyfluoroalkyl substances (PFAS) are a class of synthetic chemicals that are in widespread use and present concerns for persistence, bioaccumulation and toxicity. Whilst a handful of PFAS have been characterised for their hazard p...
ToxicR: A computational platform in R for computational toxicology and dose-response analyses [0.03%]
ToxicR：一个用于计算毒理学和剂量效应分析的R计算平台
Matthew W Wheeler,Sooyeong Lim,John House et al.
Matthew W Wheeler et al.
The need to analyze the complex relationships observed in high-throughput toxicogenomic and other omic platforms has resulted in an explosion of methodological advances in computational toxicology. However, advancements in the literature of...
Principles and Procedures for Assessment of Acute Toxicity Incorporating In Silico Methods [0.03%]
基于计算毒理学的急性毒性试验评价原则和程序
Craig M Zwickl,Jessica Graham,Robert Jolly et al.
Craig M Zwickl et al.
Acute toxicity in silico models are being used to support an increasing number of application areas including (1) product research and development, (2) product approval and registration as well as (3) the transport, storage and handling of ...
A Mechanistic Framework for Integrating Chemical Structure and High-Throughput Screening Results to Improve Toxicity Predictions [0.03%]
基于化学结构和高通量筛选结果的毒性预测改善的机制框架
Mark D Nelms,Claire L Mellor,Steven J Enoch et al.
Mark D Nelms et al.
Adverse Outcome Pathways (AOPs) establish a connection between a molecular initiating event (MIE) and an adverse outcome. Detailed understanding of the MIE provides the ideal data for determining chemical properties required to elicit the M...
Development of a CSRML version of the Analog Identification Methodology (AIM) fragments and their evaluation within the Generalised Read-Across (GenRA) approach [0.03%]
CSRML版本的模拟识别方法（AIM）片段的开发及其在广义读取范围（GenRA）方法中的评估研究
Matthew Adams,Hannah Hidle,Daniel Chang et al.
Matthew Adams et al.
The Analog Identification Methodology (AIM) was developed over 20 years ago to identify analogues to support read-across at the US Environmental Protection Agency. However, the current public version of the standalone tool, released in 2012...
Evaluating the utility of the Threshold of Toxicological Concern (TTC) and its exclusions in the biocompatibility assessment of extractable chemical substances from medical devices [0.03%]
评估毒理学关注阈值（TTC）及其排除项在医疗设备可提取化学物质的生物相容性评估中的实用性
Grace Patlewicz,Mark Nelms,Diego Rua
Grace Patlewicz
The Threshold of Toxicological Concern (TTC) is a pragmatic approach used to establish safe thresholds below which there can be no appreciable risk to human health. Here, a large inventory of ~45,000 substances (referred to as the LRI datas...
Potential inhibitory activity of phytoconstituents against black fungus: In silico ADMET, molecular docking and MD simulation studies [0.03%]
植物成分对抗黑色真菌的潜在抑制活性：基于计算机的ADMET、分子对接和MD模拟研究
Narmin Hamaamin Hussen,Aso Hameed Hasan,Joazaizulfazli Jamalis et al.
Narmin Hamaamin Hussen et al.
Mucormycosis or "black fungus" has been currently observed in India, as a secondary infection in COVID-19 infected patients in the post-COVID-stage. Fungus is an uncommon opportunistic infection that affects people who have a weak immune sy...
Current status and future directions for a neurotoxicity hazard assessment framework that integrates in silico approaches [0.03%]
基于计算毒理学的神经毒性风险评估框架现状及未来发展方向
Kevin M Crofton,Arianna Bassan,Mamta Behl et al.
Kevin M Crofton et al.
Neurotoxicology is the study of adverse effects on the structure or function of the developing or mature adult nervous system following exposure to chemical, biological, or physical agents. The development of more informative alternative me...
In silico approaches in organ toxicity hazard assessment: Current status and future needs for predicting heart, kidney and lung toxicities [0.03%]
器官毒性危害评估中的计算机辅助方法：预测心脏、肾脏和肺毒性的现状及未来需求
Arianna Bassan,Vinicius M Alves,Alexander Amberg et al.
Arianna Bassan et al.
The kidneys, heart and lungs are vital organ systems evaluated as part of acute or chronic toxicity assessments. New methodologies are being developed to predict these adverse effects based on in vitro and in silico approaches. This paper r...
Comparing the performance and coverage of selected in silico (liver) metabolism tools relative to reported studies in the literature to inform analogue selection in read-across: A case study [0.03%]
一种用于类推的计算代谢工具的选择、性能和范围的案例研究：相对于文献报道的研究相对而言
Matthew Boyce,Brian Meyer,Chris Grulke et al.
Matthew Boyce et al.
Changes in the regulatory landscape of chemical safety assessment call for the use of New Approach Methodologies (NAMs) including read-across to fill data gaps. One critical aspect of analogue evaluation is the extent to which target and so...