A note on utilising binary features as ligand descriptors.
A note on utilising binary features as ligand descriptors.
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DOI：
10.1186/s13321-015-0105-3
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发表时间：
2015
影响因子：
8.6
通讯作者：
Glen RC
中科院分区：
文献类型：
--
作者：
Mussa HY;Mitchell JB;Glen RC
在化学信息学中，通常将配体的性质表示为一串 1 和 0，其目的是阐明配体的化学结构与其生物活性之间的关系等。在这篇评论中，我们注意到，当相关但非冗余的特征是二元的时，它们不可避免地会导致分类器只能捕获结构特征和活动之间的线性关系。相反，如果我们使用相关但非冗余的实值特征，所得的预测模型将能够描述非线性的结构-活性关系。因此，我们建议在这种情况下优先使用实值特征（如果可用）。
It is common in cheminformatics to represent the properties of a ligand as a string of 1’s and 0’s, with the intention of elucidating, inter alia, the relationship between the chemical structure of a ligand and its bioactivity. In this commentary we note that, where relevant but non-redundant features are binary, they inevitably lead to a classifier capable of capturing only a linear relationship between structural features and activity. If, instead, we were to use relevant but non-redundant real-valued features, the resulting predictive model would be capable of describing a non-linear structure-activity relationship. Hence, we suggest that real-valued features, where available, are to be preferred in this scenario.