Restrepo Guillermo, Basak Subhash C, Mills Denise
Laboratorio de Química Teórica, Universidad de Pamplona, Colombia.
Curr Comput Aided Drug Des. 2011 Jun;7(2):109-21. doi: 10.2174/157340911795677639.
Fifteen quantitative structure-activity relationship (QSAR) models developed by various authors for the prediction of mutagenicity of aromatic and heteroaromatic amines were analyzed and thirteen of them, based on 95 amines, were compared using their respective statistics and order theory (Hasse Diagram Technique, HDT) to obtain an ordering of QSAR models. The technique of Formal Concept Analysis (FCA) was applied to the set of 95 amines to extract concepts and, in general, knowledge about the relationship between structural attributes and mutagenicity. HDT may be useful as a general tool for the comparison of different classes of QSAR models. FCA turns out to be a novel mathematical technique for seeking for relationships between molecular structure and activity.
分析了不同作者开发的用于预测芳香胺和杂环芳香胺致突变性的15个定量构效关系（QSAR）模型，并基于95种胺类对其中13个模型，利用它们各自的统计数据和序理论（哈斯图技术，HDT）进行比较，以获得QSAR模型的排序。形式概念分析（FCA）技术应用于这95种胺类，以提取概念，并总体上获取有关结构属性与致突变性之间关系的知识。HDT可作为比较不同类QSAR模型的通用工具。FCA结果证明是一种寻找分子结构与活性之间关系的新颖数学技术。
