计算机科学 ›› 2016, Vol. 43 ›› Issue (4): 260-263.doi: 10.11896/j.issn.1002-137X.2016.04.053
所属专题: 生物信息学
史新宇,禹龙,田生伟,叶飞跃,钱进,高双印
SHI Xin-yu, YU Long, TIAN Sheng-wei, YE Fei-yue, QIAN Jin and GAO Shuang-yin
摘要: 针对采用传统方法测量口服生物利用度(OB)代价昂贵、花费周期长,而现有的一些机器学习方法对其预测精度较低的问题,提出了一种基于栈式自编码(SAE)神经网络的口服生物利用度分类方法,利用经筛选过的分子特征结合栈式自编码模型对生物利用度进行分类。实验表明,与浅层机器学习模型支持向量机(SVM)以及人工神经网络(ANN)相比,深度网络对化合物分子的特征有更本质的学习,采用经筛选过的2D和3D分子特征组合对人体口服生物利用度的分类效果较好,其平均预测精度为83%,灵敏度(SE)为94%,特异性(SP)为49%。
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