QSAR Toolbox – workflow and major functionalities

作者：S. Dimitrov, Robert Diderich, Tomasz Sobański, Todor Pavlov, G. V. Chankov, Atanas Chapkanov, Yordan H. Karakolev, Stanislav Temelkov, R. Vasilev, K. D. Gerova, Chanita Kuseva, Nevena Todorova, Aycel Mehmed, M. Rasenberg, Ovanes Mekenyan · 发表于：SAR and QSAR in environmental research · 年份：2016 · DOI：10.1080/1062936x.2015.1136680 · 被引用次数：248 · 研究领域：Computational Drug Discovery Methods、Risk and Safety Analysis、Chemical Safety and Risk Management

The OECD QSAR Toolbox is a software application intended to be used by governments, the chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals. The development and release of the Toolbox is a cornerstone in the computerization of hazard assessment, providing an 'all inclusive' tool for the application of category approaches, such as read-across and trend analysis, in a single software application, free of charge. The Toolbox incorporates theoretical knowledge, experimental data and computational tools from various sources into a logical workflow. The main steps of this workflow are substance identification, identification of relevant structural characteristics and potential toxic mechanisms of interaction (i.e. profiling), identification of other chemicals that have the same structural characteristics and/or mechanism (i.e. building a category), data collection for the chemicals in the category and use of the existing experimental data to fill the data gap(s). The description of the Toolbox workflow and its main functionalities is the scope of the present article.