Department of Chemistry, Umea University, SE-90187 Umea, Sweden.
J Chem Inf Model. 2010 Jan;50(1):30-6. doi: 10.1021/ci9003255.
We propose a four-step strategy, based on principal component analysis and hierarchical clustering, for selecting structurally dissimilar organic substances from a list of commercial, high volume production chemicals. The selection strategy also presents alternative structures with similar characteristics, so that practical aspects of future testing can be easily addressed. The selected compounds listed in this Article are intended for further study regarding their environmental impact and as potential pollutants.
我们提出了一种基于主成分分析和层次聚类的四步策略，用于从商业、高产量化学品清单中选择结构不同的有机物质。该选择策略还提供了具有相似特征的替代结构，以便轻松解决未来测试的实际问题。本文列出的所选化合物旨在进一步研究其对环境的影响及其作为潜在污染物的潜力。
