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Formal concept analysis for the identification of molecular fragment combinations specific for active and highly potent compounds

机译:形式概念分析,用于鉴定对活性和高效化合物特异的分子片段组合

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摘要

We introduce fragment formal concept analysis (FragFCA) to study complex relationships between fragments in active compounds taking potency information into account. Fragment combinations that are unique to active or highly potent compounds or that are shared by molecules having different or overlapping activity profiles are systematically identified using chemically intuitive queries of varying complexity. The methodology is applied to analyze fragment distributions in antagonists of seven G protein coupled receptor targets and identify signature fragments. Pairs or triplets of molecular fragments are found to be most specific for different activity profiles and compound potency levels. In addition, we demonstrate the ability of FragFCA to identify selective hits in high-throughput screening data sets.
机译:我们引入片段形式概念分析(FragFCA),以考虑活性信息来研究活性化合物中片段之间的复杂关系。使用复杂度不同的化学直观查询系统地识别了活性或强效化合物所独有的片段组合,或具有不同或重叠活性分布的分子所共有的片段组合。该方法学可用于分析七个G蛋白偶联受体靶标拮抗剂的片段分布,并鉴定特征片段。发现分子片段对或三联体对不同的活性谱和化合物效价水平最特异。此外,我们展示了FragFCA识别高通量筛选数据集中的选择性命中的能力。

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