Enoch Steven J, Roberts David W, Madden Judith C, Cronin Mark T D
QSAR and Molecular Modelling Group, School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK.
Altern Lab Anim. 2014 Dec;42(6):367-75. doi: 10.1177/026119291404200606.
In this article, we outline work that led the QSAR and Molecular Modelling Group at Liverpool John Moores University to be jointly awarded the 2013 Lush Science Prize. Our research focuses around the development of in silico profilers for category formation within the Adverse Outcome Pathway paradigm. The development of a well-defined chemical category allows toxicity to be predicted via read-across. This is the central approach used by the OECD QSAR Toolbox. The specific work for which we were awarded the Lush Prize was for the development of such an in silico profiler for respiratory sensitisation. The profiler was developed by an analysis of the mechanistic chemistry associated with covalent bond formation in the lung. The data analysed were collated from clinical reports of occupational asthma in humans. The impact of the development of in silico profilers on the Three Rs is also discussed.
在本文中，我们概述了利物浦约翰摩尔大学的定量构效关系（QSAR）与分子建模团队因此荣获2013年勒什科学奖的相关工作。我们的研究主要围绕在不良结局途径范式内开发用于类别形成的计算机预测模型展开。明确的化学类别开发使得能够通过类推预测毒性。这是经合组织QSAR工具箱所采用的核心方法。我们荣获勒什奖的具体工作是开发用于呼吸道致敏的此类计算机预测模型。该预测模型是通过分析与肺部共价键形成相关的机理化学而开发的。所分析的数据是从人类职业性哮喘的临床报告中整理而来的。本文还讨论了计算机预测模型的开发对3R原则的影响。
