抗癌药物活性的结构输出预测Structured Output Prediction of Anti-Cancer Drug Activity |
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课程网址: | http://videolectures.net/prib2010_rousu_sopa/ |
主讲教师: | Juho Rousu |
开课单位: | 赫尔辛基大学 |
开课时间: | 2010-10-14 |
课程语种: | 英语 |
中文简介: | 我们提出了一种结构化的输出预测方法,用于分类潜在的抗癌药物。我们的QSAR模型将分子的描述作为输入,并一次预测针对一组癌细胞系的活性。细胞系之间的统计依赖性由马尔可夫网络编码,该马尔可夫网络具有作为节点的细胞系,并且边缘根据辅助数据集表示相似性。基于分子图,通过核表示分子。基于边缘的学习应用于将正确的多标签与不正确的多标签分开。多标记分类方法的性能显示在我们的NCI癌症数据实验中,该数据包含针对59种癌细胞系的药物样分子的癌症抑制潜力。在实验中,我们的方法优于现有技术的SVM方法。 |
课程简介: | We present a structured output prediction approach for classifying potential anti-cancer drugs. Our QSAR model takes as input a description of a molecule and predicts the activity against a set of cancer cell lines in one shot. Statistical dependencies between the cell lines are encoded by a Markov network that has cell lines as nodes and edges represent similarity according to an auxiliary dataset. Molecules are represented via kernels based on molecular graphs. Margin-based learning is applied to separate correct multilabels from incorrect ones. The performance of the multilabel classification method is shown in our experiments with NCI-Cancer data containing the cancer inhibition potential of drug-like molecules against 59 cancer cell lines. In the experiments, our method outperforms the state-of-the-art SVM method. |
关 键 词: | 抗癌药物; 癌细胞系; 马尔可夫网络 |
课程来源: | 视频讲座网 |
最后编审: | 2019-09-14:lxf |
阅读次数: | 55 |