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DrugMetab: An Integrated Machine Learning and Lexicon Mapping Named Entity Recognition Method for Drug Metabolite

机译:DrugMetab:一种用于药物代谢物的集成机器学习和词典映射命名实体识别方法

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摘要

Drug metabolites (DMs) are critical in pharmacology research areas, such as drug metabolism pathways and drug‐drug interactions. However, there is no terminology dictionary containing comprehensive drug metabolite names, and there is no named entity recognition (NER) algorithm focusing on drug metabolite identification. In this article, we developed a novel NER system, DrugMetab, to identify DMs from the PubMed abstracts. DrugMetab utilizes the features characterized from the Part‐of‐Speech, drug index, and pre/suffix, and determines DMs within context. To evaluate the performance, a gold‐standard corpus was manually constructed. In this task, DrugMetab with sequential minimal optimization (SMO) classifier achieves 0.89 precision, 0.77 recall, and 0.83 F‐measure in the internal testing set; and 0.86 precision, 0.85 recall, and 0.86 F‐measure in the external validation set. We further compared the performance between DrugMetab and whatizitChemical, which was designed for identifying small molecules or chemical entities. DrugMetab outperformed whatizitChemical, which had a lower recall rate of 0.65.
机译:药物代谢物(DMs)在药理学研究领域至关重要,例如药物代谢途径和药物-药物相互作用。但是,没有包含完整的药物代谢物名称的术语词典,也没有专注于药物代谢物鉴定的命名实体识别(NER)算法。在本文中,我们开发了一种新颖的NER系统DrugMetab,用于从PubMed摘要中识别DM。 DrugMetab利用词性,药物索引和前/后缀的特征来确定上下文中的DM。为了评估性能,手动构建了金标准语料库。在此任务中,具有顺序最小优化(SMO)分类器的DrugMetab在内部测试集中实现0.89精度,0.77召回率和0.83 F测量;外部验证集中的0.86精度,0.85召回率和0.86 F测量值。我们进一步比较了用于识别小分子或化学实体的DrugMetab和whatizitChemical的性能。 DrugMetab的表现优于whatizitChemical,后者的召回率较低,为0.65。

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