The role of validation in establishing the scientific credibility of predictive toxicology approaches intended for regulatory application [0.03%]
验证在建立用于监管用途的预测毒理学方法的科学可信度方面的角色
Eann A Patterson,Maurice P Whelan,Andrew P Worth
Eann A Patterson
New approaches in toxicology based on in vitro methods and computational modelling offer considerable potential to improve the efficiency and effectiveness of chemical hazard and risk assessment in a variety of regulatory contexts. However,...
Transitioning the Generalised Read-Across approach (GenRA) to quantitative predictions: A case study using acute oral toxicity data [0.03%]
通用读跨方法（GenRA）向定量预测的转变：一个使用急性口服毒性数据的案例研究
George Helman,Imran Shah,Grace Patlewicz
George Helman
Read-across approaches continue to evolve as does their utility in the field of risk assessment. Previously we presented our generalised read-across (GenRA) approach (Shah et al., 2016), which utilises chemical descriptor and/or in vitro bi...
Covid-19 treatment: Investigation on the phytochemical constituents of Vernonia amygdalina as potential Coronavirus-2 inhibitors [0.03%]
新冠肺炎治疗——可能的抗新冠病毒化合物长春麻黄素的植物化学成分研究
Johnson Olaleye Oladele,Oyedotun Moses Oyeleke,Oluwaseun Titilope Oladele et al.
Johnson Olaleye Oladele et al.
The upsurge in the current cases of COVID-19 poses a major threat on human health and population all over the globe. The emergence of new infectious diseases and increase in frequency of drug resistant viruses demand effective and novel the...
Screening possible drug molecules for Covid-19. The example of vanadium (III/IV/V) complex molecules with computational chemistry and molecular docking [0.03%]
用于Covid-19的药物分子的筛选。计算化学和分子对接在钒（III/IV/V）配合物中的应用举例
Manos C Vlasiou,Kyriaki S Pafti
Manos C Vlasiou
We are still facing a Covid-19 pandemic these days and after the aggressively infection control measures taken by the governments in the whole world, there is a need of a rapid pharmaceutical solution in order to control this crisis. The co...
From genomes to molecular dynamics - A bottom up approach in extrication of SARS CoV-2 main protease inhibitors [0.03%]
从基因组到分子动力学—一种用于提取SARS冠状病毒2型主要蛋白酶抑制剂的自下而上方法
S Aishwarya,K Gunasekaran,R Sagaya Jansi et al.
S Aishwarya et al.
The recent pandemic Coronavirus disease-19 outbreak had traumatized global countries since its origin in late December 2019. Though the virus originated in China, it has spread rapidly across the world due its firmly established community t...
Variability in in vivo studies: Defining the upper limit of performance for predictions of systemic effect levels [0.03%]
体内研究的变异性：界定系统效应水平预测性能的上限
Ly Ly Pham,Sean Watford,Prachi Pradeep et al.
Ly Ly Pham et al.
New approach methodologies (NAMs) for chemical hazard assessment are often evaluated via comparison to animal studies; however, variability in animal study data limits NAM accuracy. The US EPA Toxicity Reference Database (ToxRefDB) enables ...
EPA's DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research [0.03%]
美国环保局的DSSTox数据库：支持计算毒理学研究的化学资料库的建设历程与发展历史
Christopher M Grulke,Antony J Williams,Inthirany Thillanadarajah et al.
Christopher M Grulke et al.
The US Environmental Protection Agency's (EPA) Distributed Structure-Searchable Toxicity (DSSTox) database, launched publicly in 2004, currently exceeds 875 K substances spanning hundreds of lists of interest to EPA and environmental resear...
An evaluation of the performance of selected (Q)SARs/expert systems for predicting acute oral toxicity [0.03%]
几种急性口服毒性预测(Q)模型/专家系统的性能评估方法学研究
Mark D Nelms,Agnes L Karmaus,Grace Patlewicz
Mark D Nelms
Multiple US agencies use acute oral toxicity data in a variety of regulatory contexts. One of the ad-hoc groups that the US Interagency Coordinating Committee on the Validation of Alternative Methods (ICCVAM) established to implement the IC...
Xanthene based hybrid analogues to inhibit protease of novel corona Virus: Molecular docking and ADMET studies [0.03%]
基于香豆素的杂环类化合物通过分子对接及药代动力学研究抑制新型冠状病毒蛋白酶作用的研究
Vijay Kumar Vishvakarma,Bhaskara Nand,Vinod Kumar et al.
Vijay Kumar Vishvakarma et al.
In December 2019, the SARS-CoV-2 was reported for the first time and the infected person is reported at Wuhan, China. Till date, about twenty four million people around the world are infected due to the SARS-CoV-2. The structure of this cor...
The Se…S/N interactions as a possible mechanism of δ-aminolevulinic acid dehydratase enzyme inhibition by organoselenium compounds: A computational study [0.03%]
有机硒化物抑制δ-氨基乙醛酸脱水酶的机制计算研究：硒/硫相互作用的可能性
Pablo Andrei Nogara,Laura Orian,João Batista Teixeira Rocha
Pablo Andrei Nogara
Organoselenium compounds present many pharmacological properties and are promising drugs. However, toxicological effects associated with inhibition of thiol-containing enzymes, such as the δ-aminolevulinic acid dehydratase (δ-AlaD), have ...