首页> 外文会议>Computational Intelligence in Bioinformatics and Computational Biology, 2009. CIBCB '09 >Application of machine learning approaches on quantitative structure activity relationships
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Application of machine learning approaches on quantitative structure activity relationships

机译:机器学习方法在定量结构活动关系中的应用

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Machine Learning techniques are successfully applied to establish quantitative relations between chemical structure and biological activity (QSAR), i.e. classify compounds as active or inactive with respect to a specific target biological system. This paper presents a comparison of artificial neural networks (ANN), support vector machines (SVM), and decision trees (DT) in an effort to identify potentiators of metabotropic glutamate receptor 5 (mGluR5), compounds that have potential as novel treatments against schizophrenia. When training and testing each of the three techniques on the same dataset enrichments of 61, 64, and 43 were obtained and an area under the curve (AUC) of 0.77, 0.78, and 0.63 was determined for ANNs, SVMs, and DTs, respectively. For the top percentile of predicted active compounds, the true positives for all three methods were highly similar, while the inactives were diverse offering the potential use of jury approaches to improve prediction accuracy.
机译:机器学习技术已成功应用于建立化学结构与生物活性(QSAR)之间的定量关系,即相对于特定目标生物系统将化合物分类为有活性或无活性。本文介绍了人工神经网络(ANN),支持向量机(SVM)和决策树(DT)的比较,目的是确定代谢型谷氨酸受体5(mGluR5)的增效剂,这些化合物具有作为治疗精神分裂症的新方法的潜力。在相同的数据集上训练和测试这三种技术时,分别获得了61、64和43的丰富度,分别为ANN,SVM和DT确定了曲线下面积(AUC)为0.77、0.78和0.63。 。对于预测的活性化合物的最高百分位数,这三种方法的真实阳性率都非常相似,而惰性化合物则多种多样,提供了使用陪审团方法提高预测准确性的潜在用途。

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